MMsINC Database Search


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MMsINC code: MMs01587689

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(OC(C(=O)Nc1cc(ccc1)C)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-5-3-8-15(9-11)19-16(20)12(2)22-17(21)13-6-4-7-14(18)10-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7537 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.29846	SlogP: 3.83242	Reactive groups: 0

Topological Properties
Globularity: 0.034328	Sterimol/B1: 3.40768	Sterimol/B2: 3.63264	Sterimol/B3: 4.34342
Sterimol/B4: 5.26115	Sterimol/L: 17.6505

Surface and Volume Properties
Accessible surface: 571.67	Positive charged surface: 291.811	Negative charged surface: 279.859	Volume: 297.75
Hydrophobic surface: 484.044	Hydrophilic surface: 87.626

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.