MMsINC Database Search


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MMsINC code: MMs02599682

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

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

InChI:

InChI=1/C19H12O3/c20-17-15-9-3-4-11-16(15)22-19(18(17)21)14-10-5-7-12-6-1-2-8-13(12)14/h1-11,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.86 kcal/mol

Physical Properties
Molecular Weight: 288.302 g/mol	logS: -6.10045	SlogP: 4.3417	Reactive groups: 1

Topological Properties
Globularity: 0.066313	Sterimol/B1: 2.51927	Sterimol/B2: 2.61359	Sterimol/B3: 3.70974
Sterimol/B4: 7.02633	Sterimol/L: 14.4005

Surface and Volume Properties
Accessible surface: 496.948	Positive charged surface: 261.432	Negative charged surface: 224.125	Volume: 270.375
Hydrophobic surface: 417.381	Hydrophilic surface: 79.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.