MMsINC Database Search


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MMsINC code: MMs02114171

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

Oc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H13NO3/c1-10-15(17(20)21)13-4-2-3-5-14(13)18-16(10)11-6-8-12(19)9-7-11/h2-9,19H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7477 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.39697	SlogP: 2.27932	Reactive groups: 0

Topological Properties
Globularity: 0.0673334	Sterimol/B1: 2.76684	Sterimol/B2: 3.00891	Sterimol/B3: 3.68672
Sterimol/B4: 7.18733	Sterimol/L: 14.7902

Surface and Volume Properties
Accessible surface: 490.513	Positive charged surface: 240.121	Negative charged surface: 243.964	Volume: 258.625
Hydrophobic surface: 354.356	Hydrophilic surface: 136.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02114170
KEYORGANICS-ZINC03883714