MMsINC Database Search


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MMsINC code: MMs03281596

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O=C(CC(NC=O)c1ccccc1)C

InChI:

InChI=1/C11H13NO2/c1-9(14)7-11(12-8-13)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3,(H,12,13)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4174 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.64792	SlogP: 1.5483	Reactive groups: 1

Topological Properties
Globularity: 0.184669	Sterimol/B1: 2.4375	Sterimol/B2: 3.68386	Sterimol/B3: 3.83498
Sterimol/B4: 6.46267	Sterimol/L: 12.4808

Surface and Volume Properties
Accessible surface: 409.404	Positive charged surface: 253.916	Negative charged surface: 155.488	Volume: 195.625
Hydrophobic surface: 315.171	Hydrophilic surface: 94.233

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: no related molecules available.