MMsINC Database Search


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MMsINC code: MMs02365156

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

OC(=O)C1Cc2c(cccc2)C1N

InChI:

InChI=1/C10H11NO2/c11-9-7-4-2-1-3-6(7)5-8(9)10(12)13/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1916 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -0.98599	SlogP: 1.03877	Reactive groups: 0

Topological Properties
Globularity: 0.232762	Sterimol/B1: 2.91294	Sterimol/B2: 3.61954	Sterimol/B3: 3.75262
Sterimol/B4: 5.23873	Sterimol/L: 10.1721

Surface and Volume Properties
Accessible surface: 368.89	Positive charged surface: 228.377	Negative charged surface: 140.512	Volume: 170.875
Hydrophobic surface: 222.531	Hydrophilic surface: 146.359

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.