MMsINC Database Search


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MMsINC code: MMs00601676

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)NCC(OC)=O

InChI:

InChI=1/C12H15NO5/c1-16-8-4-5-9(10(6-8)17-2)12(15)13-7-11(14)18-3/h4-6H,7H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.759 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -2.03994	SlogP: 0.6066	Reactive groups: 1

Topological Properties
Globularity: 0.0135896	Sterimol/B1: 1.969	Sterimol/B2: 2.37556	Sterimol/B3: 2.37636
Sterimol/B4: 8.66427	Sterimol/L: 15.8464

Surface and Volume Properties
Accessible surface: 494.248	Positive charged surface: 386.158	Negative charged surface: 108.09	Volume: 236.625
Hydrophobic surface: 390.295	Hydrophilic surface: 103.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.