MMsINC Database Search


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MMsINC code: MMs01789599

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)CN1Cc2c(OC1)c(c1OC(=O)C(C)=C(c1c2)C)C

InChI:

InChI=1/C21H20ClNO3/c1-12-13(2)21(24)26-20-14(3)19-16(8-18(12)20)10-23(11-25-19)9-15-5-4-6-17(22)7-15/h4-8H,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6608 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.55718	SlogP: 5.24572	Reactive groups: 0

Topological Properties
Globularity: 0.0520037	Sterimol/B1: 2.004	Sterimol/B2: 3.43971	Sterimol/B3: 5.294
Sterimol/B4: 7.42917	Sterimol/L: 17.718

Surface and Volume Properties
Accessible surface: 614.24	Positive charged surface: 352.132	Negative charged surface: 262.108	Volume: 344.25
Hydrophobic surface: 536.494	Hydrophilic surface: 77.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.