MMsINC Database Search


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MMsINC code: MMs00287968

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C)c1ccc(N2C(=O)c3c(ccc(c3)C(OCCC)=O)C2=O)cc1

InChI:

InChI=1/C19H17NO5/c1-3-10-25-19(23)12-4-9-15-16(11-12)18(22)20(17(15)21)13-5-7-14(24-2)8-6-13/h4-9,11H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0479 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.71968	SlogP: 3.0626	Reactive groups: 0

Topological Properties
Globularity: 0.0049312	Sterimol/B1: 2.37588	Sterimol/B2: 2.37623	Sterimol/B3: 3.19739
Sterimol/B4: 5.02599	Sterimol/L: 21.8057

Surface and Volume Properties
Accessible surface: 600.755	Positive charged surface: 384.416	Negative charged surface: 216.338	Volume: 312.625
Hydrophobic surface: 460.989	Hydrophilic surface: 139.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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.