MMsINC Database Search


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MMsINC code: MMs00459240

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(O)=C(c2ccccc2)C1=O

InChI:

InChI=1/C19H12O3/c20-18-16(13-7-2-1-3-8-13)19(21)22-15-11-10-12-6-4-5-9-14(12)17(15)18/h1-11,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.086 kcal/mol

Physical Properties
Molecular Weight: 288.302 g/mol	logS: -6.10045	SlogP: 4.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0444714	Sterimol/B1: 3.31281	Sterimol/B2: 3.4065	Sterimol/B3: 4.18833
Sterimol/B4: 5.82543	Sterimol/L: 14.9593

Surface and Volume Properties
Accessible surface: 493.943	Positive charged surface: 256.119	Negative charged surface: 227.325	Volume: 270.125
Hydrophobic surface: 419.57	Hydrophilic surface: 74.373

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.