MMsINC Database Search


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MMsINC code: MMs02714262

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-2-13(12-8-4-3-5-9-12)16(19)18-15-11-7-6-10-14(15)17(20)21/h3-11,13H,2H2,1H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.285 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.36318	SlogP: 2.1824	Reactive groups: 0

Topological Properties
Globularity: 0.189916	Sterimol/B1: 2.54689	Sterimol/B2: 3.04771	Sterimol/B3: 5.66775
Sterimol/B4: 7.14461	Sterimol/L: 13.3183

Surface and Volume Properties
Accessible surface: 516.012	Positive charged surface: 284.386	Negative charged surface: 231.626	Volume: 277.5
Hydrophobic surface: 403.633	Hydrophilic surface: 112.379

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

MMs02714261
PUBCHEM-ZINC00621171