MMsINC Database Search


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MMsINC code: MMs00587250

Type: Neutral
Formula: C₁₈H₁₃ClO₅

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OC(=O)c1occc1)=O

InChI:

InChI=1/C18H13ClO5/c19-13-8-12-10-4-1-2-5-11(10)17(20)23-15(12)9-16(13)24-18(21)14-6-3-7-22-14/h3,6-9H,1-2,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.808 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -6.64667	SlogP: 4.3988	Reactive groups: 0

Topological Properties
Globularity: 0.0345758	Sterimol/B1: 3.11103	Sterimol/B2: 3.54741	Sterimol/B3: 4.88891
Sterimol/B4: 5.02363	Sterimol/L: 17.6742

Surface and Volume Properties
Accessible surface: 551.296	Positive charged surface: 276.713	Negative charged surface: 274.582	Volume: 294.75
Hydrophobic surface: 450.17	Hydrophilic surface: 101.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.