MMsINC Database Search


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MMsINC code: MMs03308586

Type: Neutral
Formula: C₁₉H₁₇ClO₅

SMILES:

Clc1c(c2c(Oc3c(OC2=O)c(C)c(O)cc3/C(=C\C)/C)cc1O)C

InChI:

InChI=1/C19H17ClO5/c1-5-8(2)11-6-12(21)9(3)17-18(11)24-14-7-13(22)16(20)10(4)15(14)19(23)25-17/h5-7,21-22H,1-4H3/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.247 kcal/mol

Physical Properties
Molecular Weight: 360.793 g/mol	logS: -5.41152	SlogP: 5.11614	Reactive groups: 0

Topological Properties
Globularity: 0.14225	Sterimol/B1: 2.20416	Sterimol/B2: 3.80633	Sterimol/B3: 5.45534
Sterimol/B4: 7.16961	Sterimol/L: 13.6506

Surface and Volume Properties
Accessible surface: 562.298	Positive charged surface: 310.12	Negative charged surface: 252.178	Volume: 320.625
Hydrophobic surface: 423.01	Hydrophilic surface: 139.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.