MMsINC Database Search


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MMsINC code: MMs02515283

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

Oc1c(O)cc(cc1O)CCNC(=O)CCc1cc(O)c(O)cc1

InChI:

InChI=1/C17H19NO6/c19-12-3-1-10(7-13(12)20)2-4-16(23)18-6-5-11-8-14(21)17(24)15(22)9-11/h1,3,7-9,19-22,24H,2,4-6H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.315 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -1.49402	SlogP: 1.50604	Reactive groups: 0

Topological Properties
Globularity: 0.0218734	Sterimol/B1: 2.72033	Sterimol/B2: 3.08712	Sterimol/B3: 3.45334
Sterimol/B4: 5.60036	Sterimol/L: 20.3155

Surface and Volume Properties
Accessible surface: 610.3	Positive charged surface: 401.836	Negative charged surface: 208.464	Volume: 303.875
Hydrophobic surface: 320.885	Hydrophilic surface: 289.415

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.