MMsINC Database Search


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MMsINC code: MMs01572096

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1cc(OC)ccc1O)C

InChI:

InChI=1/C18H18ClNO5/c1-11(12-4-3-5-13(19)8-12)20-17(22)10-25-18(23)15-9-14(24-2)6-7-16(15)21/h3-9,11,21H,10H2,1-2H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1522 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.45701	SlogP: 3.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0329688	Sterimol/B1: 2.07905	Sterimol/B2: 3.71466	Sterimol/B3: 5.33115
Sterimol/B4: 6.38607	Sterimol/L: 18.5485

Surface and Volume Properties
Accessible surface: 636.815	Positive charged surface: 371.926	Negative charged surface: 264.889	Volume: 325.875
Hydrophobic surface: 492.932	Hydrophilic surface: 143.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.