MMsINC Database Search


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MMsINC code: MMs00019392

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(cccc2)C(=O)CC1c1ccccc1O

InChI:

InChI=1/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0384 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.17688	SlogP: 3.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0730851	Sterimol/B1: 2.4289	Sterimol/B2: 2.62199	Sterimol/B3: 4.21601
Sterimol/B4: 6.18631	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 446.453	Positive charged surface: 248.779	Negative charged surface: 197.674	Volume: 228.375
Hydrophobic surface: 360.702	Hydrophilic surface: 85.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.