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MMsINC code: MMs00000903

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)C(N)(C)c1ccc(cc1)C

InChI:

InChI=1/C10H13NO2/c1-7-3-5-8(6-4-7)10(2,11)9(12)13/h3-6H,11H2,1-2H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5138 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.84677	SlogP: 1.56502	Reactive groups: 0

Topological Properties
Globularity: 0.125282	Sterimol/B1: 3.38092	Sterimol/B2: 3.57048	Sterimol/B3: 3.69552
Sterimol/B4: 3.72981	Sterimol/L: 11.3422

Surface and Volume Properties
Accessible surface: 377.836	Positive charged surface: 226.187	Negative charged surface: 151.649	Volume: 181
Hydrophobic surface: 239.147	Hydrophilic surface: 138.689

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

MMs00000904
ACDBLOCKS-ZINC02582485