MMsINC Database Search


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MMsINC code: MMs00070284

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C18H17NO3/c1-12-17(18(20)21)15-10-14(22-2)8-9-16(15)19(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7316 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.93031	SlogP: 2.63652	Reactive groups: 0

Topological Properties
Globularity: 0.103475	Sterimol/B1: 3.32622	Sterimol/B2: 3.36622	Sterimol/B3: 4.36947
Sterimol/B4: 6.60672	Sterimol/L: 15.4608

Surface and Volume Properties
Accessible surface: 521.469	Positive charged surface: 307.886	Negative charged surface: 209.144	Volume: 288.625
Hydrophobic surface: 423.014	Hydrophilic surface: 98.455

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:

MMs00070283
ASINEX-ZINC00077011