MMsINC Database Search


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MMsINC code: MMs00104387

Type: Ionized
Formula: C₁₅H₁₆NO₂-

SMILES:

O=C([O-])CCn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C15H17NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1,3,5,7H,2,4,6,8-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1463 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.79581	SlogP: 1.92644	Reactive groups: 0

Topological Properties
Globularity: 0.0887915	Sterimol/B1: 2.55717	Sterimol/B2: 2.9568	Sterimol/B3: 3.05518
Sterimol/B4: 8.54138	Sterimol/L: 12.1168

Surface and Volume Properties
Accessible surface: 462.449	Positive charged surface: 286.044	Negative charged surface: 170.842	Volume: 241.875
Hydrophobic surface: 360.645	Hydrophilic surface: 101.804

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

search links for this molecule:

Parent related molecule:

MMs00104386
ASINEX-ZINC00270394