MMsINC Database Search


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MMsINC code: MMs01522439

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C20H18ClNO4/c1-13-10-20(24)26-18-11-16(6-7-17(13)18)25-12-19(23)22-9-8-14-2-4-15(21)5-3-14/h2-7,10-11H,8-9,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7352 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.88801	SlogP: 3.39997	Reactive groups: 0

Topological Properties
Globularity: 0.0215142	Sterimol/B1: 1.98775	Sterimol/B2: 3.6181	Sterimol/B3: 3.61945
Sterimol/B4: 6.43995	Sterimol/L: 22.2633

Surface and Volume Properties
Accessible surface: 655.293	Positive charged surface: 343.937	Negative charged surface: 311.356	Volume: 339.25
Hydrophobic surface: 525.643	Hydrophilic surface: 129.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.