MMsINC Database Search


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MMsINC code: MMs00074179

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(CC(OCC)=O)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C17H21NO5/c1-5-21-15(19)10-23-12-7-8-14-13(9-12)16(11(3)18(14)4)17(20)22-6-2/h7-9H,5-6,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9734 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.37688	SlogP: 2.96452	Reactive groups: 1

Topological Properties
Globularity: 0.0255076	Sterimol/B1: 2.94623	Sterimol/B2: 3.86543	Sterimol/B3: 6.02889
Sterimol/B4: 6.38314	Sterimol/L: 17.4489

Surface and Volume Properties
Accessible surface: 629.704	Positive charged surface: 421.899	Negative charged surface: 201.577	Volume: 311.875
Hydrophobic surface: 489.211	Hydrophilic surface: 140.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.