MMsINC Database Search


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MMsINC code: MMs02284516

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

ClC=1C(Oc2c(ccc(OCC3(OC(=O)C(C3)=C)C)c2)C=1C)=O

InChI:

InChI=1/C17H15ClO5/c1-9-7-17(3,23-15(9)19)8-21-11-4-5-12-10(2)14(18)16(20)22-13(12)6-11/h4-6H,1,7-8H2,2-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.085 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.94112	SlogP: 3.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0496733	Sterimol/B1: 2.00576	Sterimol/B2: 3.56837	Sterimol/B3: 4.556
Sterimol/B4: 6.34166	Sterimol/L: 17.4822

Surface and Volume Properties
Accessible surface: 553.858	Positive charged surface: 279.507	Negative charged surface: 274.35	Volume: 294.625
Hydrophobic surface: 374.817	Hydrophilic surface: 179.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.