MMsINC Database Search


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MMsINC code: MMs00534061

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(NC(CCc1ccccc1)C)CCC(=O)[O-]

InChI:

InChI=1/C14H19NO3/c1-11(15-13(16)9-10-14(17)18)7-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2526 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.14159	SlogP: 0.65397	Reactive groups: 0

Topological Properties
Globularity: 0.0873581	Sterimol/B1: 2.16019	Sterimol/B2: 2.7753	Sterimol/B3: 3.95825
Sterimol/B4: 7.79365	Sterimol/L: 15.6579

Surface and Volume Properties
Accessible surface: 516.965	Positive charged surface: 308.539	Negative charged surface: 208.426	Volume: 252.5
Hydrophobic surface: 365.131	Hydrophilic surface: 151.834

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:

MMs00534060
CHEMBLOCK-ZINC02871210