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MDPI-ZINC02002143

MMsINC code: MMs02176191

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1cc2CCN(Cc2cc1)C

InChI:

InChI=1/C10H13NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0736 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.07825	SlogP: 1.64647	Reactive groups: 0

Topological Properties
Globularity: 0.0517008	Sterimol/B1: 2.23564	Sterimol/B2: 3.23398	Sterimol/B3: 3.67178
Sterimol/B4: 4.52565	Sterimol/L: 11.5927

Surface and Volume Properties
Accessible surface: 363.287	Positive charged surface: 274.311	Negative charged surface: 88.9764	Volume: 170.625
Hydrophobic surface: 302.925	Hydrophilic surface: 60.362

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

MMs02176192
MDPI-ZINC02002143