MMsINC Database Search


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MMsINC code: MMs00067602

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1c(cc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1C)C

InChI:

InChI=1/C18H18ClNO3/c1-11-7-16(8-12(2)18(11)19)23-10-17(22)20-15-6-4-5-14(9-15)13(3)21/h4-9H,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.387 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.79919	SlogP: 4.17694	Reactive groups: 0

Topological Properties
Globularity: 0.0193575	Sterimol/B1: 2.12328	Sterimol/B2: 2.3251	Sterimol/B3: 3.52608
Sterimol/B4: 7.17957	Sterimol/L: 18.1957

Surface and Volume Properties
Accessible surface: 598.303	Positive charged surface: 326.968	Negative charged surface: 271.335	Volume: 311.875
Hydrophobic surface: 501.148	Hydrophilic surface: 97.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.