MMsINC Database Search


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MMsINC code: MMs02634462

Type: Ionized
Formula: C₁₃H₁₁O₂-

SMILES:

O=C([O-])C(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H12O2/c1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,1H3,(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.537 kcal/mol

Physical Properties
Molecular Weight: 199.229 g/mol	logS: -3.75585	SlogP: 1.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0919398	Sterimol/B1: 2.48219	Sterimol/B2: 4.26179	Sterimol/B3: 4.62725
Sterimol/B4: 5.30696	Sterimol/L: 11.2597

Surface and Volume Properties
Accessible surface: 391.56	Positive charged surface: 195.795	Negative charged surface: 185.288	Volume: 200.125
Hydrophobic surface: 302.118	Hydrophilic surface: 89.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02634461
PUBCHEM-ZINC00130072