MMsINC Database Search


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MMsINC code: MMs02207238

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O=C1N(CCCOC)C(=O)c2c3c1ccc(c3ccc2)C(=O)C

InChI:

InChI=1/C18H17NO4/c1-11(20)12-7-8-15-16-13(12)5-3-6-14(16)17(21)19(18(15)22)9-4-10-23-2/h3,5-8H,4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8979 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.46929	SlogP: 2.6749	Reactive groups: 0

Topological Properties
Globularity: 0.0311799	Sterimol/B1: 2.72773	Sterimol/B2: 3.07686	Sterimol/B3: 3.54613
Sterimol/B4: 7.14294	Sterimol/L: 17.5924

Surface and Volume Properties
Accessible surface: 541.504	Positive charged surface: 352.578	Negative charged surface: 177.393	Volume: 289.25
Hydrophobic surface: 439.133	Hydrophilic surface: 102.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.