MMsINC Database Search


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MMsINC code: MMs02824235

Type: Neutral
Formula: C₁₉H₁₇ClO₈

SMILES:

Clc1c(C)c(C(Oc2cc(C)c(C(OC)=O)c(O)c2C)=O)c(O)c(C=O)c1O

InChI:

InChI=1/C19H17ClO8/c1-7-5-11(8(2)15(22)12(7)18(25)27-4)28-19(26)13-9(3)14(20)17(24)10(6-21)16(13)23/h5-6,22-24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.768 kcal/mol

Physical Properties
Molecular Weight: 408.79 g/mol	logS: -4.33008	SlogP: 3.20036	Reactive groups: 1

Topological Properties
Globularity: 0.0203924	Sterimol/B1: 2.59626	Sterimol/B2: 2.75528	Sterimol/B3: 3.4241
Sterimol/B4: 7.12243	Sterimol/L: 18.0797

Surface and Volume Properties
Accessible surface: 619.509	Positive charged surface: 367.564	Negative charged surface: 251.945	Volume: 347.125
Hydrophobic surface: 400.561	Hydrophilic surface: 218.948

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.