MMsINC Database Search


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MMsINC code: MMs01534990

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

O(C)c1ccc(cc1)C(N)C(C)C

InChI:

InChI=1/C11H17NO/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8,11H,12H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5827 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.83093	SlogP: 2.4465	Reactive groups: 0

Topological Properties
Globularity: 0.102242	Sterimol/B1: 3.0423	Sterimol/B2: 3.37734	Sterimol/B3: 3.58525
Sterimol/B4: 4.17452	Sterimol/L: 13.026

Surface and Volume Properties
Accessible surface: 401.826	Positive charged surface: 285.524	Negative charged surface: 116.302	Volume: 197.625
Hydrophobic surface: 308.61	Hydrophilic surface: 93.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01534991
ENAMINE-ZINC04207400