MMsINC Database Search


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MMsINC code: MMs02740503

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O(C)c1cc2c(nc(-c3ccccc3)c(C)c2C(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.285 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.8093	SlogP: 2.58232	Reactive groups: 0

Topological Properties
Globularity: 0.0508555	Sterimol/B1: 2.99365	Sterimol/B2: 3.21704	Sterimol/B3: 3.8073
Sterimol/B4: 6.66522	Sterimol/L: 16.3196

Surface and Volume Properties
Accessible surface: 521.651	Positive charged surface: 291.415	Negative charged surface: 223.846	Volume: 281.5
Hydrophobic surface: 427.239	Hydrophilic surface: 94.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02740502
PUBCHEM-ZINC00874526