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MMsINC code: MMs02235216

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)C(N)(\C=C\c1ccccc1)C

InChI:

InChI=1/C11H13NO2/c1-11(12,10(13)14)8-7-9-5-3-2-4-6-9/h2-8H,12H2,1H3,(H,13,14)/b8-7+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7712 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.87867	SlogP: 1.5018	Reactive groups: 0

Topological Properties
Globularity: 0.0964903	Sterimol/B1: 2.36378	Sterimol/B2: 3.30199	Sterimol/B3: 4.40229
Sterimol/B4: 4.99083	Sterimol/L: 12.6586

Surface and Volume Properties
Accessible surface: 407.64	Positive charged surface: 233.799	Negative charged surface: 173.842	Volume: 191
Hydrophobic surface: 260.621	Hydrophilic surface: 147.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02235217
NCID-ZINC01576688