MMsINC Database Search


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MMsINC code: MMs02062020

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)COc1c2c(ccc1)C(=O)N(C=C2)CCC

InChI:

InChI=1/C20H18ClNO3/c1-2-11-22-12-10-16-17(20(22)24)4-3-5-19(16)25-13-18(23)14-6-8-15(21)9-7-14/h3-10,12H,2,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2983 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -5.23289	SlogP: 4.4382	Reactive groups: 0

Topological Properties
Globularity: 0.0136	Sterimol/B1: 2.47504	Sterimol/B2: 3.17885	Sterimol/B3: 3.34784
Sterimol/B4: 6.84948	Sterimol/L: 20.7423

Surface and Volume Properties
Accessible surface: 617.606	Positive charged surface: 326.71	Negative charged surface: 290.896	Volume: 334.125
Hydrophobic surface: 525.961	Hydrophilic surface: 91.645

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.