MMsINC Database Search


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MMsINC code: MMs00059670

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N(C)C

InChI:

InChI=1/C11H15NO2/c1-12(2)11(13)8-9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8967 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.53687	SlogP: 1.32587	Reactive groups: 0

Topological Properties
Globularity: 0.089566	Sterimol/B1: 2.28349	Sterimol/B2: 2.28457	Sterimol/B3: 4.44848
Sterimol/B4: 4.81378	Sterimol/L: 14.0599

Surface and Volume Properties
Accessible surface: 425.473	Positive charged surface: 335.884	Negative charged surface: 89.589	Volume: 202.75
Hydrophobic surface: 387.474	Hydrophilic surface: 37.999

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.