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MMsINC code: MMs03913926

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)C(N)(C1CC1)c1ccccc1

InChI:

InChI=1/C11H13NO2/c12-11(10(13)14,9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0775 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.67435	SlogP: 1.6467	Reactive groups: 0

Topological Properties
Globularity: 0.280465	Sterimol/B1: 3.23574	Sterimol/B2: 3.70174	Sterimol/B3: 4.03565
Sterimol/B4: 5.4243	Sterimol/L: 11.1138

Surface and Volume Properties
Accessible surface: 386.734	Positive charged surface: 229.319	Negative charged surface: 157.415	Volume: 189.125
Hydrophobic surface: 239.396	Hydrophilic surface: 147.338

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

MMs03913927
SIAL-ZINC02162269