MMsINC Database Search


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MMsINC code: MMs00044954

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O1c2c(OCC1CN)cccc2

InChI:

InChI=1/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.389 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.32584	SlogP: 0.7851	Reactive groups: 0

Topological Properties
Globularity: 0.0399123	Sterimol/B1: 2.8507	Sterimol/B2: 2.88393	Sterimol/B3: 3.87816
Sterimol/B4: 4.04923	Sterimol/L: 11.5984

Surface and Volume Properties
Accessible surface: 363.562	Positive charged surface: 255.515	Negative charged surface: 108.047	Volume: 161.625
Hydrophobic surface: 284.342	Hydrophilic surface: 79.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00044955
APOLLO-ZINC00158539