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MAYBRIDGE-ZINC04300876

MMsINC code: MMs02164113

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

Oc1cc(cc(C)c1CN(C)C)C

InChI:

InChI=1/C11H17NO/c1-8-5-9(2)10(7-12(3)4)11(13)6-8/h5-6,13H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.84222	SlogP: 2.33704	Reactive groups: 0

Topological Properties
Globularity: 0.0860167	Sterimol/B1: 2.92685	Sterimol/B2: 3.38036	Sterimol/B3: 3.68562
Sterimol/B4: 5.14246	Sterimol/L: 11.9163

Surface and Volume Properties
Accessible surface: 396.506	Positive charged surface: 296.169	Negative charged surface: 100.338	Volume: 198.5
Hydrophobic surface: 359.31	Hydrophilic surface: 37.196

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

MMs02164114
MAYBRIDGE-ZINC04300876