MMsINC Database Search


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MMsINC code: MMs02162662

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O1c2c(NCC1CO)cccc2

InChI:

InChI=1/C9H11NO2/c11-6-7-5-10-8-3-1-2-4-9(8)12-7/h1-4,7,10-11H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3726 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.17802	SlogP: 0.8518	Reactive groups: 0

Topological Properties
Globularity: 0.0426457	Sterimol/B1: 2.82659	Sterimol/B2: 2.9321	Sterimol/B3: 3.94775
Sterimol/B4: 4.13584	Sterimol/L: 11.4691

Surface and Volume Properties
Accessible surface: 363.18	Positive charged surface: 256.003	Negative charged surface: 107.177	Volume: 161.25
Hydrophobic surface: 268.785	Hydrophilic surface: 94.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.