MMsINC Database Search


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MMsINC code: MMs01584710

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccccc1OC)C

InChI:

InChI=1/C18H18ClNO4/c1-12(13-6-5-7-14(19)10-13)20-17(21)11-24-18(22)15-8-3-4-9-16(15)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.303 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.81896	SlogP: 3.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0336628	Sterimol/B1: 2.18342	Sterimol/B2: 3.39102	Sterimol/B3: 5.25887
Sterimol/B4: 6.94982	Sterimol/L: 17.9509

Surface and Volume Properties
Accessible surface: 629.358	Positive charged surface: 363.729	Negative charged surface: 265.629	Volume: 322.25
Hydrophobic surface: 531.887	Hydrophilic surface: 97.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.