MMsINC Database Search


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MMsINC code: MMs02768750

Type: Neutral
Formula: C₁₅H₁₀ClNO₃

SMILES:

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

InChI:

InChI=1/C15H10ClNO3/c1-19-15(18)11(9-17)8-13-6-7-14(20-13)10-2-4-12(16)5-3-10/h2-8H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1158 kcal/mol

Physical Properties
Molecular Weight: 287.702 g/mol	logS: -5.54043	SlogP: 3.67998	Reactive groups: 0

Topological Properties
Globularity: 0.00339076	Sterimol/B1: 2.37504	Sterimol/B2: 2.37507	Sterimol/B3: 3.42664
Sterimol/B4: 6.34791	Sterimol/L: 16.6234

Surface and Volume Properties
Accessible surface: 510.216	Positive charged surface: 257.96	Negative charged surface: 252.256	Volume: 260.375
Hydrophobic surface: 415.466	Hydrophilic surface: 94.75

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.