MMsINC Database Search


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MMsINC code: MMs02668902

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O=C(CC(C(=O)[O-])c1c2c(n(c1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO3/c1-13-7-9-14(10-8-13)19(22)11-16(20(23)24)17-12-21(2)18-6-4-3-5-15(17)18/h3-10,12,16H,11H2,1-2H3,(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8627 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -4.18976	SlogP: 2.95242	Reactive groups: 0

Topological Properties
Globularity: 0.0518969	Sterimol/B1: 2.86135	Sterimol/B2: 4.21491	Sterimol/B3: 4.95356
Sterimol/B4: 5.42847	Sterimol/L: 17.5966

Surface and Volume Properties
Accessible surface: 582.706	Positive charged surface: 325.977	Negative charged surface: 253.201	Volume: 317.25
Hydrophobic surface: 472.499	Hydrophilic surface: 110.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02668901
PUBCHEM-ZINC00384264