MMsINC Database Search


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MMsINC code: MMs03346145

Type: Neutral
Formula: C₂₃H₂₂O₂

SMILES:

O(C(=O)\C=C\c1c2c(ccc1)cccc2)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H22O2/c1-16(2)20-13-11-17(3)15-22(20)25-23(24)14-12-19-9-6-8-18-7-4-5-10-21(18)19/h4-16H,1-3H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.342 kcal/mol

Physical Properties
Molecular Weight: 330.427 g/mol	logS: -7.54747	SlogP: 5.89042	Reactive groups: 0

Topological Properties
Globularity: 0.110984	Sterimol/B1: 2.30686	Sterimol/B2: 4.5742	Sterimol/B3: 5.16587
Sterimol/B4: 8.55294	Sterimol/L: 17.0764

Surface and Volume Properties
Accessible surface: 621.119	Positive charged surface: 345.225	Negative charged surface: 265.049	Volume: 344.125
Hydrophobic surface: 556.115	Hydrophilic surface: 65.004

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.