MMsINC Database Search


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MMsINC code: MMs00001266

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C15H15NO3/c16-14(15(17)18)12-6-8-13(9-7-12)19-10-11-4-2-1-3-5-11/h1-9,14H,10,16H2,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.645 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.12437	SlogP: 1.3772	Reactive groups: 0

Topological Properties
Globularity: 0.0529266	Sterimol/B1: 3.06522	Sterimol/B2: 3.19468	Sterimol/B3: 3.60967
Sterimol/B4: 3.86723	Sterimol/L: 16.0462

Surface and Volume Properties
Accessible surface: 503.498	Positive charged surface: 265.209	Negative charged surface: 238.289	Volume: 249.25
Hydrophobic surface: 360.619	Hydrophilic surface: 142.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00001265
ACDBLOCKS-ZINC03676812