MMsINC Database Search


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MMsINC code: MMs01197333

Type: Tautomer
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1ccccc1C(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17NO3/c1-22-17-9-5-3-7-13(17)14(10-18(20)21)15-11-19-16-8-4-2-6-12(15)16/h2-9,11,14,19H,10H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5513 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.28041	SlogP: 3.7831	Reactive groups: 0

Topological Properties
Globularity: 0.303929	Sterimol/B1: 2.30283	Sterimol/B2: 4.3883	Sterimol/B3: 5.36153
Sterimol/B4: 7.2236	Sterimol/L: 12.8541

Surface and Volume Properties
Accessible surface: 530.635	Positive charged surface: 329.881	Negative charged surface: 195.264	Volume: 285.75
Hydrophobic surface: 405.9	Hydrophilic surface: 124.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01197332
COMGENEX-ZINC06734762