MMsINC Database Search


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MMsINC code: MMs00195498

Type: Neutral
Formula: C₂₇H₃₇NO₃

SMILES:

O1CCC(CC1(C)C)(Cc1ccccc1)CCN(Cc1ccc(OC)cc1)C(=O)CC

InChI:

InChI=1/C27H37NO3/c1-5-25(29)28(20-23-11-13-24(30-4)14-12-23)17-15-27(16-18-31-26(2,3)21-27)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.758 kcal/mol

Physical Properties
Molecular Weight: 423.597 g/mol	logS: -5.32945	SlogP: 5.90837	Reactive groups: 0

Topological Properties
Globularity: 0.1117	Sterimol/B1: 2.10524	Sterimol/B2: 2.86708	Sterimol/B3: 4.68618
Sterimol/B4: 11.1667	Sterimol/L: 18.1467

Surface and Volume Properties
Accessible surface: 677.623	Positive charged surface: 461.571	Negative charged surface: 216.052	Volume: 441.75
Hydrophobic surface: 590.631	Hydrophilic surface: 86.992

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

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

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Ions/Tautomers related molecules: no related molecules available.