MMsINC Database Search


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MMsINC code: MMs02486055

Type: Neutral
Formula: C₂₁H₁₂O₂

SMILES:

O1c2c(cc3c(c2)cccc3)C(=O)c2c1cc1c(c2)cccc1

InChI:

InChI=1/C21H12O2/c22-21-17-9-13-5-1-3-7-15(13)11-19(17)23-20-12-16-8-4-2-6-14(16)10-18(20)21/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2722 kcal/mol

Physical Properties
Molecular Weight: 296.325 g/mol	logS: -7.7624	SlogP: 5.3297	Reactive groups: 0

Topological Properties
Globularity: 0.00417988	Sterimol/B1: 2.097	Sterimol/B2: 2.74221	Sterimol/B3: 3.97302
Sterimol/B4: 4.59138	Sterimol/L: 16.9048

Surface and Volume Properties
Accessible surface: 517.267	Positive charged surface: 255.711	Negative charged surface: 240.671	Volume: 281.125
Hydrophobic surface: 479.976	Hydrophilic surface: 37.291

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: 0

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Ions/Tautomers related molecules: no related molecules available.