MMsINC Database Search


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MMsINC code: MMs03395339

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)C(CN)c1cc(ccc1)C)C

InChI:

InChI=1/C11H15NO2/c1-8-4-3-5-9(6-8)10(7-12)11(13)14-2/h3-6,10H,7,12H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.423 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.86792	SlogP: 1.21032	Reactive groups: 0

Topological Properties
Globularity: 0.176143	Sterimol/B1: 2.51499	Sterimol/B2: 3.9207	Sterimol/B3: 4.27305
Sterimol/B4: 5.55505	Sterimol/L: 12.6627

Surface and Volume Properties
Accessible surface: 422.684	Positive charged surface: 303.957	Negative charged surface: 118.727	Volume: 200.375
Hydrophobic surface: 342.12	Hydrophilic surface: 80.564

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.