MMsINC Database Search


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MMsINC code: MMs02634952

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)COc1ccc(cc1OC)C=C(C#N)C#N

InChI:

InChI=1/C18H13ClN2O2/c1-22-18-9-13(7-15(10-20)11-21)5-6-17(18)23-12-14-3-2-4-16(19)8-14/h2-9H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0673 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -5.23154	SlogP: 4.62457	Reactive groups: 0

Topological Properties
Globularity: 0.0640151	Sterimol/B1: 2.38086	Sterimol/B2: 4.06281	Sterimol/B3: 4.42827
Sterimol/B4: 8.60042	Sterimol/L: 18.1413

Surface and Volume Properties
Accessible surface: 588.286	Positive charged surface: 306.335	Negative charged surface: 281.951	Volume: 301.25
Hydrophobic surface: 431.324	Hydrophilic surface: 156.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.