MMsINC Database Search


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MMsINC code: MMs00913849

Type: Neutral
Formula: C₂₇H₂₇NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)c1ccccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C27H27NO2/c1-19(2)22-14-13-20(3)17-26(22)30-16-15-28-18-24(23-11-7-8-12-25(23)28)27(29)21-9-5-4-6-10-21/h4-14,17-19H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.895 kcal/mol

Physical Properties
Molecular Weight: 397.518 g/mol	logS: -7.15115	SlogP: 6.64952	Reactive groups: 0

Topological Properties
Globularity: 0.166148	Sterimol/B1: 2.1433	Sterimol/B2: 6.54163	Sterimol/B3: 6.92517
Sterimol/B4: 8.56076	Sterimol/L: 16.6116

Surface and Volume Properties
Accessible surface: 726.169	Positive charged surface: 432.646	Negative charged surface: 288.314	Volume: 414
Hydrophobic surface: 647.869	Hydrophilic surface: 78.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.