MMsINC Database Search


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MMsINC code: MMs02442629

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O=C1CCC(c2c1cccc2)(CCC(OC)=O)C(=O)N

InChI:

InChI=1/C15H17NO4/c1-20-13(18)7-9-15(14(16)19)8-6-12(17)10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3,(H2,16,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1943 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.47689	SlogP: 1.3394	Reactive groups: 1

Topological Properties
Globularity: 0.143905	Sterimol/B1: 2.53457	Sterimol/B2: 4.61924	Sterimol/B3: 5.41007
Sterimol/B4: 5.46358	Sterimol/L: 14.415

Surface and Volume Properties
Accessible surface: 484.166	Positive charged surface: 316.37	Negative charged surface: 167.796	Volume: 258.375
Hydrophobic surface: 327.748	Hydrophilic surface: 156.418

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.