MMsINC Database Search


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MMsINC code: MMs02460786

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O(C(=O)C1c2n3C(C=CCc3cc2C)C1C(OC)=O)C

InChI:

InChI=1/C15H17NO4/c1-8-7-9-5-4-6-10-11(14(17)19-2)12(15(18)20-3)13(8)16(9)10/h4,6-7,10-12H,5H2,1-3H3/t10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0709 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -1.50936	SlogP: 1.60479	Reactive groups: 0

Topological Properties
Globularity: 0.145705	Sterimol/B1: 2.56655	Sterimol/B2: 3.47353	Sterimol/B3: 4.57133
Sterimol/B4: 7.69293	Sterimol/L: 12.5203

Surface and Volume Properties
Accessible surface: 494.35	Positive charged surface: 372.06	Negative charged surface: 122.29	Volume: 262.5
Hydrophobic surface: 401.505	Hydrophilic surface: 92.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.