MMsINC Database Search


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MMsINC code: MMs02807946

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCC)CC(C)c1ccccc1

InChI:

InChI=1/C12H17NO/c1-3-13-12(14)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7417 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.31683	SlogP: 2.3163	Reactive groups: 0

Topological Properties
Globularity: 0.0939093	Sterimol/B1: 2.43427	Sterimol/B2: 3.35613	Sterimol/B3: 3.71209
Sterimol/B4: 4.87651	Sterimol/L: 14.7487

Surface and Volume Properties
Accessible surface: 440.607	Positive charged surface: 295.031	Negative charged surface: 145.575	Volume: 211.75
Hydrophobic surface: 358.418	Hydrophilic surface: 82.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.