MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02347777

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C(=O)C1Cc2c(NC1)cccc2)C

InChI:

InChI=1/C11H13NO2/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9/h2-5,9,12H,6-7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1703 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.52986	SlogP: 1.44377	Reactive groups: 0

Topological Properties
Globularity: 0.0331277	Sterimol/B1: 2.80427	Sterimol/B2: 3.05853	Sterimol/B3: 3.95226
Sterimol/B4: 4.05813	Sterimol/L: 13.5345

Surface and Volume Properties
Accessible surface: 402.662	Positive charged surface: 292.12	Negative charged surface: 110.542	Volume: 191
Hydrophobic surface: 333.083	Hydrophilic surface: 69.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.