MMsINC Database Search


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MMsINC code: MMs02863353

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-2-17-12(16)10(8-14)13-11(15)9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3649 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.06385	SlogP: 0.3404	Reactive groups: 0

Topological Properties
Globularity: 0.064798	Sterimol/B1: 2.47342	Sterimol/B2: 3.43041	Sterimol/B3: 4.5761
Sterimol/B4: 4.61181	Sterimol/L: 15.6325

Surface and Volume Properties
Accessible surface: 480.227	Positive charged surface: 308.445	Negative charged surface: 171.782	Volume: 226.875
Hydrophobic surface: 343.822	Hydrophilic surface: 136.405

Pharmacophoric Properties
Hydrogen bond donors: 2	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.