MMsINC Database Search


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MMsINC code: MMs02108498

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

Oc1ccc(cc1)C(N1Cc2c(cccc2)C1=O)CC(OC)=O

InChI:

InChI=1/C18H17NO4/c1-23-17(21)10-16(12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)18(19)22/h2-9,16,20H,10-11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1526 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.24346	SlogP: 3.0143	Reactive groups: 1

Topological Properties
Globularity: 0.190168	Sterimol/B1: 2.34986	Sterimol/B2: 3.65642	Sterimol/B3: 4.53589
Sterimol/B4: 9.86518	Sterimol/L: 13.4946

Surface and Volume Properties
Accessible surface: 547.71	Positive charged surface: 342.399	Negative charged surface: 205.31	Volume: 297.75
Hydrophobic surface: 432.262	Hydrophilic surface: 115.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.