MMsINC Database Search


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MMsINC code: MMs00936773

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CC)Cc1ccccc1OC

InChI:

InChI=1/C21H20ClNO4/c1-3-13-8-19(24)27-20-15(13)9-17(22)21-16(20)11-23(12-26-21)10-14-6-4-5-7-18(14)25-2/h4-9H,3,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2495 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.94536	SlogP: 4.9459	Reactive groups: 0

Topological Properties
Globularity: 0.0854988	Sterimol/B1: 4.10765	Sterimol/B2: 4.15081	Sterimol/B3: 4.27581
Sterimol/B4: 5.89901	Sterimol/L: 17.4814

Surface and Volume Properties
Accessible surface: 633.832	Positive charged surface: 395.317	Negative charged surface: 238.515	Volume: 349.125
Hydrophobic surface: 523.383	Hydrophilic surface: 110.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.