MMsINC Database Search


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MMsINC code: MMs02180870

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cc2c(cc1O)C(N(CC2)C(OCC)=O)Cc1ccc(O)cc1

InChI:

InChI=1/C20H23NO5/c1-3-26-20(24)21-9-8-14-11-19(25-2)18(23)12-16(14)17(21)10-13-4-6-15(22)7-5-13/h4-7,11-12,17,22-23H,3,8-10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3901 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.16877	SlogP: 3.50024	Reactive groups: 0

Topological Properties
Globularity: 0.0896218	Sterimol/B1: 2.19118	Sterimol/B2: 3.04642	Sterimol/B3: 4.16741
Sterimol/B4: 9.45714	Sterimol/L: 16.6211

Surface and Volume Properties
Accessible surface: 605.636	Positive charged surface: 435.014	Negative charged surface: 170.622	Volume: 342.375
Hydrophobic surface: 453.895	Hydrophilic surface: 151.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.