MMsINC Database Search


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MMsINC code: MMs02676693

Type: Ionized
Formula: C₁₄H₉O₃-

SMILES:

OC1c2c(-c3c1cccc3)cccc2C(=O)[O-]

InChI:

InChI=1/C14H10O3/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17/h1-7,13,15H,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.575 kcal/mol

Physical Properties
Molecular Weight: 225.223 g/mol	logS: -3.93453	SlogP: 1.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0162142	Sterimol/B1: 2.54728	Sterimol/B2: 2.72414	Sterimol/B3: 3.7731
Sterimol/B4: 5.25189	Sterimol/L: 12.3818

Surface and Volume Properties
Accessible surface: 400.326	Positive charged surface: 178.479	Negative charged surface: 210.61	Volume: 205.125
Hydrophobic surface: 297.84	Hydrophilic surface: 102.486

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

search links for this molecule:

Parent related molecule:

MMs02676692
PUBCHEM-ZINC00404825