MMsINC Database Search


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MMsINC code: MMs00629688

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(NC(=O)c1cc(ccc1)C)C)C

InChI:

InChI=1/C12H15NO3/c1-8-5-4-6-10(7-8)11(14)13-9(2)12(15)16-3/h4-7,9H,1-3H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9599 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.74031	SlogP: 1.28632	Reactive groups: 0

Topological Properties
Globularity: 0.0458561	Sterimol/B1: 2.55667	Sterimol/B2: 3.0727	Sterimol/B3: 4.04487
Sterimol/B4: 5.18616	Sterimol/L: 15.5225

Surface and Volume Properties
Accessible surface: 464.537	Positive charged surface: 300.101	Negative charged surface: 164.436	Volume: 220
Hydrophobic surface: 373.997	Hydrophilic surface: 90.54

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.