MMsINC Database Search


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MMsINC code: MMs00703031

Type: Neutral
Formula: C₂₀H₁₅ClO₅

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C20H15ClO5/c1-24-12-7-5-11(6-8-12)19(22)26-18-10-17-15(9-16(18)21)13-3-2-4-14(13)20(23)25-17/h5-10H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.041 kcal/mol

Physical Properties
Molecular Weight: 370.788 g/mol	logS: -6.43026	SlogP: 4.4243	Reactive groups: 0

Topological Properties
Globularity: 0.0383024	Sterimol/B1: 2.27934	Sterimol/B2: 4.56518	Sterimol/B3: 4.85746
Sterimol/B4: 5.25664	Sterimol/L: 19.6858

Surface and Volume Properties
Accessible surface: 602.769	Positive charged surface: 346.898	Negative charged surface: 255.87	Volume: 323.75
Hydrophobic surface: 506.012	Hydrophilic surface: 96.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.