MMsINC Database Search


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MMsINC code: MMs02053900

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O=C1N(CCc2ccccc2)C(=Cc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C18H15NO3/c20-17-15-9-5-4-8-14(15)12-16(18(21)22)19(17)11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7312 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.20445	SlogP: 1.47587	Reactive groups: 0

Topological Properties
Globularity: 0.0222309	Sterimol/B1: 2.95124	Sterimol/B2: 2.97019	Sterimol/B3: 4.01004
Sterimol/B4: 5.70344	Sterimol/L: 16.5308

Surface and Volume Properties
Accessible surface: 517.161	Positive charged surface: 260.503	Negative charged surface: 256.658	Volume: 279.75
Hydrophobic surface: 420.51	Hydrophilic surface: 96.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02053899
IFLAB-ZINC04484422