MMsINC Database Search


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MMsINC code: MMs00798816

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

OC(=O)c1ccc(cc1)CNC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO3/c22-19(21-13-14-8-10-16(11-9-14)20(23)24)12-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,12-13H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5148 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.20766	SlogP: 3.66327	Reactive groups: 0

Topological Properties
Globularity: 0.028869	Sterimol/B1: 2.67427	Sterimol/B2: 3.19388	Sterimol/B3: 3.30113
Sterimol/B4: 7.22743	Sterimol/L: 18.444

Surface and Volume Properties
Accessible surface: 583.461	Positive charged surface: 331.282	Negative charged surface: 243.338	Volume: 310.125
Hydrophobic surface: 443.999	Hydrophilic surface: 139.462

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

MMs00798817
CHEMBRIDGE-ZINC04841594