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AURORAFEINCHEMIE-ZINC04072718

MMsINC code: MMs00466134

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CCN)c1c(cccc1C)C

InChI:

InChI=1/C10H15NO/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5H,6-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4404 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.44756	SlogP: 1.64094	Reactive groups: 0

Topological Properties
Globularity: 0.0772021	Sterimol/B1: 2.35075	Sterimol/B2: 2.73681	Sterimol/B3: 2.9861
Sterimol/B4: 7.13065	Sterimol/L: 11.6188

Surface and Volume Properties
Accessible surface: 381.354	Positive charged surface: 263.076	Negative charged surface: 118.279	Volume: 181.875
Hydrophobic surface: 322.344	Hydrophilic surface: 59.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00466135
AURORAFEINCHEMIE-ZINC04072718