MMsINC Database Search


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MMsINC code: MMs03033469

Type: Neutral
Formula: C₁₆H₁₈ClNO₃

SMILES:

Clc1cc2c(NC(=O)C(OCC)=C2OCC2CCC2)cc1

InChI:

InChI=1/C16H18ClNO3/c1-2-20-15-14(21-9-10-4-3-5-10)12-8-11(17)6-7-13(12)18-16(15)19/h6-8,10H,2-5,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6298 kcal/mol

Physical Properties
Molecular Weight: 307.777 g/mol	logS: -4.59344	SlogP: 3.8139	Reactive groups: 0

Topological Properties
Globularity: 0.066712	Sterimol/B1: 2.18546	Sterimol/B2: 3.05811	Sterimol/B3: 3.59696
Sterimol/B4: 10.3546	Sterimol/L: 12.9999

Surface and Volume Properties
Accessible surface: 523.904	Positive charged surface: 201.319	Negative charged surface: 176.209	Volume: 285
Hydrophobic surface: 420.234	Hydrophilic surface: 103.67

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.