MMsINC Database Search


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MMsINC code: MMs01038958

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1cc(NC(=O)C=2Oc3c(cc(cc3)CC)C(=O)C=2)c(OC)cc1

InChI:

InChI=1/C19H16ClNO4/c1-3-11-4-6-16-13(8-11)15(22)10-18(25-16)19(23)21-14-9-12(20)5-7-17(14)24-2/h4-10H,3H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2371 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -6.55083	SlogP: 4.00867	Reactive groups: 1

Topological Properties
Globularity: 0.0223861	Sterimol/B1: 2.28889	Sterimol/B2: 3.78836	Sterimol/B3: 4.45607
Sterimol/B4: 6.12778	Sterimol/L: 18.1668

Surface and Volume Properties
Accessible surface: 608.678	Positive charged surface: 350.275	Negative charged surface: 258.402	Volume: 321.625
Hydrophobic surface: 494.134	Hydrophilic surface: 114.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.