MMsINC Database Search


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MMsINC code: MMs01810918

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C(=O)C1CC1)c1cc2c(n(C)c(C)c2C(OCCOC)=O)cc1

InChI:

InChI=1/C18H21NO5/c1-11-16(18(21)23-9-8-22-3)14-10-13(6-7-15(14)19(11)2)24-17(20)12-4-5-12/h6-7,10,12H,4-5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5726 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.06157	SlogP: 2.96452	Reactive groups: 0

Topological Properties
Globularity: 0.0871916	Sterimol/B1: 2.90876	Sterimol/B2: 4.07969	Sterimol/B3: 4.96663
Sterimol/B4: 8.02264	Sterimol/L: 16.5377

Surface and Volume Properties
Accessible surface: 634.712	Positive charged surface: 439.008	Negative charged surface: 189.837	Volume: 322.25
Hydrophobic surface: 513.865	Hydrophilic surface: 120.847

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.