MMsINC Database Search


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MMsINC code: MMs01412291

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(CC(OCC(=O)Nc1cc(ccc1)C(=O)C)=O)c1ccccc1

InChI:

InChI=1/C18H17NO5/c1-13(20)14-6-5-7-15(10-14)19-17(21)11-24-18(22)12-23-16-8-3-2-4-9-16/h2-10H,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8789 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.15213	SlogP: 2.4499	Reactive groups: 1

Topological Properties
Globularity: 0.0112806	Sterimol/B1: 2.53129	Sterimol/B2: 2.53673	Sterimol/B3: 3.06708
Sterimol/B4: 7.24902	Sterimol/L: 19.592

Surface and Volume Properties
Accessible surface: 614.387	Positive charged surface: 357.948	Negative charged surface: 256.439	Volume: 308.375
Hydrophobic surface: 473.635	Hydrophilic surface: 140.752

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.