MMsINC Database Search


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MMsINC code: MMs00870939

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

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

InChI:

InChI=1/C21H20ClNO3/c1-3-15-9-19(24)26-21-13(2)20-16(8-18(15)21)11-23(12-25-20)10-14-5-4-6-17(22)7-14/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)=83.4688 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -6.05545	SlogP: 5.24572	Reactive groups: 0

Topological Properties
Globularity: 0.0655857	Sterimol/B1: 2.52945	Sterimol/B2: 4.26679	Sterimol/B3: 4.30124
Sterimol/B4: 8.1278	Sterimol/L: 16.7567

Surface and Volume Properties
Accessible surface: 609.204	Positive charged surface: 357.099	Negative charged surface: 252.105	Volume: 344.125
Hydrophobic surface: 500.445	Hydrophilic surface: 108.759

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.