MMsINC Database Search


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MMsINC code: MMs00838061

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

Oc1ccc(-n2c(ccc2C)-c2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C18H15NO3/c1-12-7-9-16(13-5-3-2-4-6-13)19(12)14-8-10-17(20)15(11-14)18(21)22/h2-11,20H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3819 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.12244	SlogP: 2.52182	Reactive groups: 0

Topological Properties
Globularity: 0.115551	Sterimol/B1: 2.99056	Sterimol/B2: 3.05168	Sterimol/B3: 3.91246
Sterimol/B4: 8.05894	Sterimol/L: 13.2672

Surface and Volume Properties
Accessible surface: 507.106	Positive charged surface: 260.317	Negative charged surface: 246.789	Volume: 278.875
Hydrophobic surface: 384.891	Hydrophilic surface: 122.215

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

MMs00838060
CHEMDIV-ZINC00198051