MMsINC Database Search


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MMsINC code: MMs02993866

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C1(O)N(C(C)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18ClNO2/c1-17(2,3)20-16(21)14-6-4-5-7-15(14)18(20,22)12-8-10-13(19)11-9-12/h4-11,22H,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8001 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -4.88466	SlogP: 4.0992	Reactive groups: 0

Topological Properties
Globularity: 0.296346	Sterimol/B1: 2.19286	Sterimol/B2: 3.13964	Sterimol/B3: 5.00996
Sterimol/B4: 9.96807	Sterimol/L: 11.78

Surface and Volume Properties
Accessible surface: 511.748	Positive charged surface: 254.598	Negative charged surface: 257.15	Volume: 297.25
Hydrophobic surface: 416.415	Hydrophilic surface: 95.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.