MMsINC Database Search


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MMsINC code: MMs03955106

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

O(c1cc(ccc1)C)c1cc2cc(n(c2cc1)C)C(=O)[O-]

InChI:

InChI=1/C17H15NO3/c1-11-4-3-5-13(8-11)21-14-6-7-15-12(9-14)10-16(17(19)20)18(15)2/h3-10H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3106 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -4.20819	SlogP: 3.00172	Reactive groups: 0

Topological Properties
Globularity: 0.066902	Sterimol/B1: 2.89334	Sterimol/B2: 4.37809	Sterimol/B3: 4.57111
Sterimol/B4: 4.94697	Sterimol/L: 16.5531

Surface and Volume Properties
Accessible surface: 516.426	Positive charged surface: 288.464	Negative charged surface: 223.165	Volume: 270.625
Hydrophobic surface: 427.879	Hydrophilic surface: 88.547

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

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Parent related molecule:

MMs03955105
VITASM-ZINC04675708