MMsINC Database Search


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MMsINC code: MMs02909404

Type: Neutral
Formula: C₂₇H₂₂O₂

SMILES:

O(\C(=C\c1c2c(ccc1)cccc2)\c1ccccc1C)C(=O)c1ccccc1C

InChI:

InChI=1/C27H22O2/c1-19-10-3-6-15-23(19)26(29-27(28)24-16-7-4-11-20(24)2)18-22-14-9-13-21-12-5-8-17-25(21)22/h3-18H,1-2H3/b26-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.247 kcal/mol

Physical Properties
Molecular Weight: 378.471 g/mol	logS: -8.60797	SlogP: 6.81174	Reactive groups: 0

Topological Properties
Globularity: 0.224074	Sterimol/B1: 2.3722	Sterimol/B2: 5.28684	Sterimol/B3: 7.18317
Sterimol/B4: 8.31735	Sterimol/L: 14.3948

Surface and Volume Properties
Accessible surface: 653.623	Positive charged surface: 350.144	Negative charged surface: 292.998	Volume: 389.375
Hydrophobic surface: 643.352	Hydrophilic surface: 10.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.