MMsINC Database Search


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MMsINC code: MMs01749957

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OC(=O)C(C)C)c2)C1=O

InChI:

InChI=1/C19H15ClO4/c1-11(2)19(22)24-14-7-8-15-17(9-14)23-10-16(18(15)21)12-3-5-13(20)6-4-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8624 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -5.75063	SlogP: 4.5176	Reactive groups: 1

Topological Properties
Globularity: 0.0366709	Sterimol/B1: 2.22834	Sterimol/B2: 3.74004	Sterimol/B3: 3.80529
Sterimol/B4: 4.90944	Sterimol/L: 19.8047

Surface and Volume Properties
Accessible surface: 584.879	Positive charged surface: 294.757	Negative charged surface: 290.122	Volume: 312.375
Hydrophobic surface: 487.612	Hydrophilic surface: 97.267

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.