MMsINC Database Search


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MMsINC code: MMs00946541

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)CC=1C(Oc2c(ccc(O)c2C)C=1C)=O

InChI:

InChI=1/C20H18ClNO4/c1-11-15-6-7-17(23)12(2)19(15)26-20(25)16(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)=79.3291 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.46619	SlogP: 4.01942	Reactive groups: 0

Topological Properties
Globularity: 0.0301355	Sterimol/B1: 2.20615	Sterimol/B2: 2.8312	Sterimol/B3: 3.88918
Sterimol/B4: 6.87383	Sterimol/L: 19.1391

Surface and Volume Properties
Accessible surface: 622.344	Positive charged surface: 344.132	Negative charged surface: 278.212	Volume: 338
Hydrophobic surface: 490.349	Hydrophilic surface: 131.995

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.