MMsINC Database Search


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MMsINC code: MMs02248259

Type: Neutral
Formula: C₁₄H₈O₂

SMILES:

O=C1C=Cc2c(cc3c(c2)cccc3)C1=O

InChI:

InChI=1/C14H8O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8044 kcal/mol

Physical Properties
Molecular Weight: 208.216 g/mol	logS: -4.52724	SlogP: 2.6184	Reactive groups: 1

Topological Properties
Globularity: 8.78099e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09893	Sterimol/B3: 3.28472
Sterimol/B4: 5.12799	Sterimol/L: 12.6055

Surface and Volume Properties
Accessible surface: 396.883	Positive charged surface: 177.999	Negative charged surface: 207.813	Volume: 197.75
Hydrophobic surface: 308.083	Hydrophilic surface: 88.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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.