MMsINC Database Search


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MMsINC code: MMs01063440

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

o1c2cc(n(c2cc1C)Cc1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-10-3-5-12(6-4-10)9-17-13-7-11(2)20-15(13)8-14(17)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5954 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.07422	SlogP: 2.52934	Reactive groups: 0

Topological Properties
Globularity: 0.109312	Sterimol/B1: 2.32885	Sterimol/B2: 3.25698	Sterimol/B3: 4.71912
Sterimol/B4: 7.70173	Sterimol/L: 13.9019

Surface and Volume Properties
Accessible surface: 500.76	Positive charged surface: 267.169	Negative charged surface: 233.591	Volume: 261.125
Hydrophobic surface: 399.94	Hydrophilic surface: 100.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01063439
CHEMDIV-ZINC06921108