MMsINC Database Search


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MMsINC code: MMs03029032

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1CC(CC)(c2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C13H13NO3/c1-2-13(9-6-4-3-5-7-9)8-10(15)11(16)14-12(13)17/h3-7H,2,8H2,1H3,(H,14,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4585 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.93345	SlogP: 0.95	Reactive groups: 0

Topological Properties
Globularity: 0.160241	Sterimol/B1: 2.50398	Sterimol/B2: 3.68127	Sterimol/B3: 4.00149
Sterimol/B4: 5.35227	Sterimol/L: 12.236

Surface and Volume Properties
Accessible surface: 401.046	Positive charged surface: 206.917	Negative charged surface: 194.129	Volume: 212.75
Hydrophobic surface: 246.211	Hydrophilic surface: 154.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.