MMsINC Database Search


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MMsINC code: MMs01929999

Type: Neutral
Formula: C₁₅H₁₆ClNO₅

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NCCCO

InChI:

InChI=1/C15H16ClNO5/c1-9-5-15(20)22-12-7-13(11(16)6-10(9)12)21-8-14(19)17-3-2-4-18/h5-7,18H,2-4,8H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0799 kcal/mol

Physical Properties
Molecular Weight: 325.748 g/mol	logS: -4.05787	SlogP: 1.5397	Reactive groups: 0

Topological Properties
Globularity: 0.00853091	Sterimol/B1: 2.37683	Sterimol/B2: 2.37687	Sterimol/B3: 4.77255
Sterimol/B4: 6.2427	Sterimol/L: 19.3427

Surface and Volume Properties
Accessible surface: 566.73	Positive charged surface: 333.414	Negative charged surface: 233.315	Volume: 285.25
Hydrophobic surface: 391.807	Hydrophilic surface: 174.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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.