MMsINC Database Search


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MMsINC code: MMs00726644

Type: Neutral
Formula: C₂₁H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)/C(=C\c1oc(cc1)-c1cc(ccc1C)C(O)=O)/C#N

InChI:

InChI=1/C21H14ClNO3/c1-13-2-3-15(21(24)25)11-19(13)20-9-8-18(26-20)10-16(12-23)14-4-6-17(22)7-5-14/h2-11H,1H3,(H,24,25)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0636 kcal/mol

Physical Properties
Molecular Weight: 363.8 g/mol	logS: -7.34348	SlogP: 5.6708	Reactive groups: 0

Topological Properties
Globularity: 0.135495	Sterimol/B1: 2.52308	Sterimol/B2: 5.01376	Sterimol/B3: 5.78363
Sterimol/B4: 6.73806	Sterimol/L: 16.467

Surface and Volume Properties
Accessible surface: 565.377	Positive charged surface: 281.106	Negative charged surface: 284.271	Volume: 335.375
Hydrophobic surface: 393.649	Hydrophilic surface: 171.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00726645
CHEMBRIDGE-ZINC02849032