MMsINC Database Search


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MMsINC code: MMs02845849

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(C(OCC)=O)C

InChI:

InChI=1/C18H16ClNO3/c1-3-22-18(21)11(2)13-6-9-16-15(10-13)20-17(23-16)12-4-7-14(19)8-5-12/h4-11H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7692 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -6.40702	SlogP: 4.8148	Reactive groups: 0

Topological Properties
Globularity: 0.0529601	Sterimol/B1: 2.5739	Sterimol/B2: 3.15095	Sterimol/B3: 5.38494
Sterimol/B4: 5.50548	Sterimol/L: 20.2671

Surface and Volume Properties
Accessible surface: 598.656	Positive charged surface: 336.214	Negative charged surface: 262.442	Volume: 304
Hydrophobic surface: 488.403	Hydrophilic surface: 110.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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.