MMsINC Database Search


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MMsINC code: MMs00140070

Type: Neutral
Formula: C₁₈H₁₄ClNO₃

SMILES:

Clc1ccccc1C(Oc1c2c(n(C)c1C(=O)C)cccc2)=O

InChI:

InChI=1/C18H14ClNO3/c1-11(21)16-17(13-8-4-6-10-15(13)20(16)2)23-18(22)12-7-3-5-9-14(12)19/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9216 kcal/mol

Physical Properties
Molecular Weight: 327.767 g/mol	logS: -4.88233	SlogP: 4.6127	Reactive groups: 0

Topological Properties
Globularity: 0.0834307	Sterimol/B1: 2.5446	Sterimol/B2: 3.27415	Sterimol/B3: 5.41638
Sterimol/B4: 8.44344	Sterimol/L: 14.6764

Surface and Volume Properties
Accessible surface: 534.962	Positive charged surface: 277.682	Negative charged surface: 253.341	Volume: 297.75
Hydrophobic surface: 484.969	Hydrophilic surface: 49.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.