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MMsINC code: MMs03240834

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)c1cc2CCCN(c2cc1)C

InChI:

InChI=1/C11H13NO2/c1-12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2758 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.66733	SlogP: 1.76717	Reactive groups: 0

Topological Properties
Globularity: 0.0474042	Sterimol/B1: 2.2321	Sterimol/B2: 2.54574	Sterimol/B3: 3.21333
Sterimol/B4: 6.45464	Sterimol/L: 12.057

Surface and Volume Properties
Accessible surface: 387.004	Positive charged surface: 277.36	Negative charged surface: 109.644	Volume: 187
Hydrophobic surface: 276.88	Hydrophilic surface: 110.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03240835
PUBCHEM-ZINC05328843