MMsINC Database Search


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MMsINC code: MMs00633951

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CC1(O)c2c(NC1=O)c(ccc2)CC

InChI:

InChI=1/C18H16ClNO3/c1-2-11-4-3-5-14-16(11)20-17(22)18(14,23)10-15(21)12-6-8-13(19)9-7-12/h3-9,23H,2,10H2,1H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7448 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.89798	SlogP: 3.62657	Reactive groups: 0

Topological Properties
Globularity: 0.0703596	Sterimol/B1: 3.09641	Sterimol/B2: 3.12439	Sterimol/B3: 4.54016
Sterimol/B4: 6.17137	Sterimol/L: 17.2267

Surface and Volume Properties
Accessible surface: 547.576	Positive charged surface: 283.193	Negative charged surface: 264.383	Volume: 300.125
Hydrophobic surface: 424.616	Hydrophilic surface: 122.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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.