MMsINC Database Search


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MMsINC code: MMs02763090

Type: Neutral
Formula: C₁₉H₁₆ClNO₅

SMILES:

Clc1ccc(cc1C(OCC)=O)-c1oc(cc1)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C19H16ClNO5/c1-3-24-18(22)13(11-21)9-14-6-8-17(26-14)12-5-7-16(20)15(10-12)19(23)25-4-2/h5-10H,3-4H2,1-2H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0481 kcal/mol

Physical Properties
Molecular Weight: 373.792 g/mol	logS: -6.57658	SlogP: 4.24678	Reactive groups: 0

Topological Properties
Globularity: 0.124002	Sterimol/B1: 2.44296	Sterimol/B2: 2.54903	Sterimol/B3: 5.12309
Sterimol/B4: 9.93526	Sterimol/L: 15.236

Surface and Volume Properties
Accessible surface: 624.135	Positive charged surface: 350.15	Negative charged surface: 273.985	Volume: 337.875
Hydrophobic surface: 453.458	Hydrophilic surface: 170.677

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.