MMsINC Database Search


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MMsINC code: MMs00823734

Type: Neutral
Formula: C₂₅H₂₉NO₅

SMILES:

O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OCC(=O)N(CC)C1CCCCC1)c2C

InChI:

InChI=1/C25H29NO5/c1-4-26(17-8-6-5-7-9-17)23(27)15-30-22-13-12-20-19-11-10-18(29-3)14-21(19)25(28)31-24(20)16(22)2/h10-14,17H,4-9,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.534 kcal/mol

Physical Properties
Molecular Weight: 423.509 g/mol	logS: -6.81772	SlogP: 4.76322	Reactive groups: 0

Topological Properties
Globularity: 0.0249709	Sterimol/B1: 2.51726	Sterimol/B2: 2.84551	Sterimol/B3: 4.58624
Sterimol/B4: 8.45373	Sterimol/L: 22.1165

Surface and Volume Properties
Accessible surface: 705.384	Positive charged surface: 487.585	Negative charged surface: 207.487	Volume: 412.25
Hydrophobic surface: 604.711	Hydrophilic surface: 100.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.