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MMsINC code: MMs02173373

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)C(C)(C)C)c(cc1Cl)C(O)=O

InChI:

InChI=1/C18H17Cl2NO3/c1-18(2,3)10-4-6-11(7-5-10)21-16(22)12-8-14(19)15(20)9-13(12)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0305 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -6.81243	SlogP: 5.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0650226	Sterimol/B1: 3.41714	Sterimol/B2: 4.0039	Sterimol/B3: 4.14401
Sterimol/B4: 6.59333	Sterimol/L: 17.7103

Surface and Volume Properties
Accessible surface: 590.63	Positive charged surface: 290.305	Negative charged surface: 300.324	Volume: 322.125
Hydrophobic surface: 427.956	Hydrophilic surface: 162.674

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02173374
MAYBRIDGE-ZINC04389082