MMsINC Database Search


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MMsINC code: MMs02707847

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

o1cccc1\C=C\C(=O)NC(CC)C

InChI:

InChI=1/C11H15NO2/c1-3-9(2)12-11(13)7-6-10-5-4-8-14-10/h4-9H,3H2,1-2H3,(H,12,13)/b7-6+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.75151 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.64459	SlogP: 2.2075	Reactive groups: 0

Topological Properties
Globularity: 0.0602569	Sterimol/B1: 2.26605	Sterimol/B2: 2.51674	Sterimol/B3: 4.10144
Sterimol/B4: 5.75556	Sterimol/L: 14.3799

Surface and Volume Properties
Accessible surface: 438.405	Positive charged surface: 257.958	Negative charged surface: 180.447	Volume: 202.375
Hydrophobic surface: 351.221	Hydrophilic surface: 87.184

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.