MMsINC Database Search


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MMsINC code: MMs00646188

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccc(OCC(Oc2cc3OC(=O)C=C(c3cc2)C)=O)cc1C

InChI:

InChI=1/C19H15ClO5/c1-11-8-18(21)25-17-9-14(3-5-15(11)17)24-19(22)10-23-13-4-6-16(20)12(2)7-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.066 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -6.18704	SlogP: 3.95512	Reactive groups: 0

Topological Properties
Globularity: 0.0449028	Sterimol/B1: 2.48777	Sterimol/B2: 3.08633	Sterimol/B3: 4.7553
Sterimol/B4: 5.35292	Sterimol/L: 19.5166

Surface and Volume Properties
Accessible surface: 605.342	Positive charged surface: 304.575	Negative charged surface: 300.768	Volume: 318
Hydrophobic surface: 495.24	Hydrophilic surface: 110.102

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.