MMsINC Database Search


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MMsINC code: MMs00946599

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)CC=1C(Oc2c(C=1C)c(O)cc(c2)C)=O

InChI:

InChI=1/C20H18ClNO4/c1-11-6-16(23)19-12(2)15(20(25)26-17(19)7-11)9-18(24)22-10-13-4-3-5-14(21)8-13/h3-8,23H,9-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2179 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.77964	SlogP: 4.01942	Reactive groups: 0

Topological Properties
Globularity: 0.0324016	Sterimol/B1: 2.45964	Sterimol/B2: 4.05153	Sterimol/B3: 4.19042
Sterimol/B4: 4.91113	Sterimol/L: 19.4381

Surface and Volume Properties
Accessible surface: 624.287	Positive charged surface: 339.628	Negative charged surface: 284.659	Volume: 337
Hydrophobic surface: 495.217	Hydrophilic surface: 129.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.