MMsINC Database Search


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MMsINC code: MMs01312506

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H18ClNO3/c1-12-7-8-14(9-13(12)2)18(22)23-11-17(21)20-10-15-5-3-4-6-16(15)19/h3-9H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8516 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.38921	SlogP: 3.69644	Reactive groups: 0

Topological Properties
Globularity: 0.025832	Sterimol/B1: 2.8396	Sterimol/B2: 3.70601	Sterimol/B3: 4.45037
Sterimol/B4: 5.30083	Sterimol/L: 19.5979

Surface and Volume Properties
Accessible surface: 607.274	Positive charged surface: 329.84	Negative charged surface: 277.434	Volume: 313.25
Hydrophobic surface: 516.202	Hydrophilic surface: 91.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.