MMsINC Database Search


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MMsINC code: MMs01983765

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OC(C(OC)=O)C)cc2

InChI:

InChI=1/C19H15ClO5/c1-11(18(21)23-2)24-15-8-5-13-9-16(19(22)25-17(13)10-15)12-3-6-14(20)7-4-12/h3-11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.353 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -6.06854	SlogP: 3.7399	Reactive groups: 0

Topological Properties
Globularity: 0.0425691	Sterimol/B1: 2.05598	Sterimol/B2: 3.07201	Sterimol/B3: 4.82787
Sterimol/B4: 5.32316	Sterimol/L: 20.8682

Surface and Volume Properties
Accessible surface: 617.325	Positive charged surface: 332.643	Negative charged surface: 284.682	Volume: 317.125
Hydrophobic surface: 493.581	Hydrophilic surface: 123.744

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.