MMsINC Database Search


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MMsINC code: MMs02331931

Type: Ionized
Formula: C₁₂H₁₄NO₂-

SMILES:

O=C([O-])C1(N)CCCC1c1ccccc1

InChI:

InChI=1/C12H15NO2/c13-12(11(14)15)8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)/p-1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8124 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -1.99627	SlogP: 0.4015	Reactive groups: 0

Topological Properties
Globularity: 0.217898	Sterimol/B1: 3.64387	Sterimol/B2: 3.77757	Sterimol/B3: 4.17221
Sterimol/B4: 5.02061	Sterimol/L: 10.9033

Surface and Volume Properties
Accessible surface: 389.57	Positive charged surface: 226.727	Negative charged surface: 162.843	Volume: 202
Hydrophobic surface: 281.392	Hydrophilic surface: 108.178

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

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:

MMs02331930
NCID-ZINC01702663