MMsINC Database Search


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MMsINC code: MMs00873921

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CC)Cc1ccccc1

InChI:

InChI=1/C20H18ClNO3/c1-2-14-8-18(23)25-19-15(14)9-17(21)20-16(19)11-22(12-24-20)10-13-6-4-3-5-7-13/h3-9H,2,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0915 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -5.89498	SlogP: 4.9373	Reactive groups: 0

Topological Properties
Globularity: 0.0500016	Sterimol/B1: 2.85811	Sterimol/B2: 4.3829	Sterimol/B3: 4.74227
Sterimol/B4: 6.52902	Sterimol/L: 17.3893

Surface and Volume Properties
Accessible surface: 585.798	Positive charged surface: 331.78	Negative charged surface: 254.018	Volume: 324.5
Hydrophobic surface: 477.969	Hydrophilic surface: 107.829

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.