MMsINC Database Search


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MMsINC code: MMs01361088

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

o1cccc1C(=O)c1c2n(C=CC=C2)c(CCC(OC)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1034 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.23871	SlogP: 3.22359	Reactive groups: 1

Topological Properties
Globularity: 0.119657	Sterimol/B1: 2.10844	Sterimol/B2: 2.74277	Sterimol/B3: 6.10677
Sterimol/B4: 7.97589	Sterimol/L: 15.461

Surface and Volume Properties
Accessible surface: 572.265	Positive charged surface: 323.979	Negative charged surface: 248.286	Volume: 299
Hydrophobic surface: 489.234	Hydrophilic surface: 83.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.