MMsINC Database Search


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MMsINC code: MMs02858041

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

Clc1ccc(cc1C(OCC=C)=O)-c1oc(cc1)C=O

InChI:

InChI=1/C15H11ClO4/c1-2-7-19-15(18)12-8-10(3-5-13(12)16)14-6-4-11(9-17)20-14/h2-6,8-9H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5641 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -5.14999	SlogP: 3.7553	Reactive groups: 1

Topological Properties
Globularity: 0.0122485	Sterimol/B1: 2.14743	Sterimol/B2: 3.06512	Sterimol/B3: 3.57636
Sterimol/B4: 8.61579	Sterimol/L: 14.3255

Surface and Volume Properties
Accessible surface: 523.082	Positive charged surface: 266.132	Negative charged surface: 256.951	Volume: 261
Hydrophobic surface: 358.25	Hydrophilic surface: 164.832

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.