MMsINC Database Search


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MMsINC code: MMs00595184

Type: Neutral
Formula: C₁₇H₁₁ClO₅

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OC(=O)c1occc1)=O

InChI:

InChI=1/C17H11ClO5/c18-12-7-11-9-3-1-4-10(9)16(19)22-14(11)8-15(12)23-17(20)13-5-2-6-21-13/h2,5-8H,1,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9296 kcal/mol

Physical Properties
Molecular Weight: 330.723 g/mol	logS: -6.13145	SlogP: 4.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0333743	Sterimol/B1: 3.13709	Sterimol/B2: 3.55686	Sterimol/B3: 4.89651
Sterimol/B4: 4.95768	Sterimol/L: 17.002

Surface and Volume Properties
Accessible surface: 534.117	Positive charged surface: 257.812	Negative charged surface: 276.305	Volume: 278.75
Hydrophobic surface: 429.263	Hydrophilic surface: 104.854

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.