MMsINC Database Search


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MMsINC code: MMs00001213

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])C(N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C11H15NO2/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10H,12H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2006 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.81045	SlogP: 0.6552	Reactive groups: 0

Topological Properties
Globularity: 0.129325	Sterimol/B1: 2.71877	Sterimol/B2: 3.11738	Sterimol/B3: 4.23582
Sterimol/B4: 4.93055	Sterimol/L: 11.8772

Surface and Volume Properties
Accessible surface: 407.815	Positive charged surface: 237.945	Negative charged surface: 169.869	Volume: 198.875
Hydrophobic surface: 238.283	Hydrophilic surface: 169.532

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:

MMs00001212
ACDBLOCKS-ZINC03050413