MMsINC Database Search


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MMsINC code: MMs02740411

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

Oc1ccc(cc1-c1nc2c(cc(cc2)C)c(c1)C(=O)[O-])C

InChI:

InChI=1/C18H15NO3/c1-10-3-5-15-12(7-10)13(18(21)22)9-16(19-15)14-8-11(2)4-6-17(14)20/h3-9,20H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7413 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -5.18434	SlogP: 2.58774	Reactive groups: 0

Topological Properties
Globularity: 0.00927954	Sterimol/B1: 2.62023	Sterimol/B2: 2.85464	Sterimol/B3: 4.49116
Sterimol/B4: 5.91499	Sterimol/L: 15.8646

Surface and Volume Properties
Accessible surface: 519.964	Positive charged surface: 254.656	Negative charged surface: 253.938	Volume: 276
Hydrophobic surface: 397.13	Hydrophilic surface: 122.834

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:

MMs02740410
PUBCHEM-ZINC00874153