MMsINC Database Search


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MMsINC code: MMs01681146

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc2CC(Oc2cc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H16ClNO3/c1-21-14-5-2-11(3-6-14)10-19-17(20)16-9-12-8-13(18)4-7-15(12)22-16/h2-8,16H,9-10H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7765 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.34427	SlogP: 3.23487	Reactive groups: 0

Topological Properties
Globularity: 0.054169	Sterimol/B1: 3.43211	Sterimol/B2: 3.98186	Sterimol/B3: 4.12818
Sterimol/B4: 4.64954	Sterimol/L: 17.924

Surface and Volume Properties
Accessible surface: 575.612	Positive charged surface: 336.165	Negative charged surface: 239.447	Volume: 292.25
Hydrophobic surface: 501.797	Hydrophilic surface: 73.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.