MMsINC Database Search


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MMsINC code: MMs02331302

Type: Tautomer
Formula: C₁₃H₁₇NO₂

SMILES:

O=C(CC(=O)NCCCc1ccccc1)C

InChI:

InChI=1/C13H17NO2/c1-11(15)10-13(16)14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8286 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.01488	SlogP: 1.71447	Reactive groups: 1

Topological Properties
Globularity: 0.0543223	Sterimol/B1: 2.77257	Sterimol/B2: 3.44113	Sterimol/B3: 3.81696
Sterimol/B4: 4.01901	Sterimol/L: 17.0758

Surface and Volume Properties
Accessible surface: 485.843	Positive charged surface: 317.122	Negative charged surface: 168.721	Volume: 230.875
Hydrophobic surface: 405.442	Hydrophilic surface: 80.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02331300
NCID-ZINC01701866