MMsINC Database Search


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MMsINC code: MMs02599693

Type: Neutral
Formula: C₁₉H₁₂O₂

SMILES:

O1c2c(cccc2)C(=O)C=C1c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H12O2/c20-17-12-19(21-18-11-4-3-9-16(17)18)15-10-5-7-13-6-1-2-8-14(13)15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5225 kcal/mol

Physical Properties
Molecular Weight: 272.303 g/mol	logS: -6.42637	SlogP: 4.456	Reactive groups: 1

Topological Properties
Globularity: 0.0551757	Sterimol/B1: 2.56255	Sterimol/B2: 2.79117	Sterimol/B3: 3.6722
Sterimol/B4: 6.98995	Sterimol/L: 14.3998

Surface and Volume Properties
Accessible surface: 490.658	Positive charged surface: 242.549	Negative charged surface: 237.038	Volume: 264.375
Hydrophobic surface: 448.37	Hydrophilic surface: 42.288

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.