MMsINC Database Search


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MMsINC code: MMs00661928

Type: Neutral
Formula: C₂₀H₁₅ClO₅

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OC(=O)c1cc(OC)ccc1)=O

InChI:

InChI=1/C20H15ClO5/c1-24-12-5-2-4-11(8-12)19(22)26-18-10-17-15(9-16(18)21)13-6-3-7-14(13)20(23)25-17/h2,4-5,8-10H,3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.08 kcal/mol

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

Topological Properties
Globularity: 0.0443344	Sterimol/B1: 2.39821	Sterimol/B2: 4.72395	Sterimol/B3: 5.07634
Sterimol/B4: 5.54744	Sterimol/L: 18.8999

Surface and Volume Properties
Accessible surface: 606.944	Positive charged surface: 346.459	Negative charged surface: 260.485	Volume: 326.125
Hydrophobic surface: 510.283	Hydrophilic surface: 96.661

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.