MMsINC Database Search


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MMsINC code: MMs01265088

Type: Neutral
Formula: C₁₇H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C17H21NO6/c1-21-13-8-11(9-14(22-2)17(13)23-3)4-7-16(20)24-10-15(19)18-12-5-6-12/h4,7-9,12H,5-6,10H2,1-3H3,(H,18,19)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.527 kcal/mol

Physical Properties
Molecular Weight: 335.356 g/mol	logS: -3.14852	SlogP: 1.5474	Reactive groups: 0

Topological Properties
Globularity: 0.0154724	Sterimol/B1: 1.98073	Sterimol/B2: 2.68351	Sterimol/B3: 3.23467
Sterimol/B4: 9.01753	Sterimol/L: 19.834

Surface and Volume Properties
Accessible surface: 646.951	Positive charged surface: 476.452	Negative charged surface: 170.499	Volume: 319
Hydrophobic surface: 484.838	Hydrophilic surface: 162.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.