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CHEMDIV-ZINC05152840

MMsINC code: MMs00993455

Type: Ionized
Formula: C₂₇H₃₂NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)(Cc1ccccc1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C27H31NO3/c1-30-25-14-12-24(13-15-25)27(29,20-22-8-4-2-5-9-22)26(23-10-6-3-7-11-23)21-28-16-18-31-19-17-28/h2-15,26,29H,16-21H2,1H3/p+1/t26-,27+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.362 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.557 g/mol	logS: -4.90456	SlogP: 3.13587	Reactive groups: 0

Topological Properties
Globularity: 0.174491	Sterimol/B1: 3.03671	Sterimol/B2: 5.43	Sterimol/B3: 6.00202
Sterimol/B4: 6.61838	Sterimol/L: 16.4945

Surface and Volume Properties
Accessible surface: 686.68	Positive charged surface: 506.945	Negative charged surface: 179.734	Volume: 439.75
Hydrophobic surface: 639.966	Hydrophilic surface: 46.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00993454
CHEMDIV-ZINC05152840