MMsINC Database Search


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MMsINC code: MMs01492890

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H16ClNO5/c18-12-3-1-11(2-4-12)7-8-19-16(22)10-24-17(23)14-6-5-13(20)9-15(14)21/h1-6,9,20-21H,7-8,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7459 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -3.77894	SlogP: 2.26687	Reactive groups: 0

Topological Properties
Globularity: 0.0270523	Sterimol/B1: 2.50341	Sterimol/B2: 3.9145	Sterimol/B3: 4.56578
Sterimol/B4: 4.82743	Sterimol/L: 20.7403

Surface and Volume Properties
Accessible surface: 614.437	Positive charged surface: 346.342	Negative charged surface: 268.094	Volume: 310.375
Hydrophobic surface: 435.199	Hydrophilic surface: 179.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.