MMsINC Database Search


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MMsINC code: MMs02110549

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

o1c2c(nc1CCCC)cc(cc2)CC(OC)=O

InChI:

InChI=1/C14H17NO3/c1-3-4-5-13-15-11-8-10(9-14(16)17-2)6-7-12(11)18-13/h6-8H,3-5,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1593 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.68259	SlogP: 2.88584	Reactive groups: 1

Topological Properties
Globularity: 0.0454353	Sterimol/B1: 2.71005	Sterimol/B2: 3.36547	Sterimol/B3: 4.31829
Sterimol/B4: 4.80976	Sterimol/L: 18.2731

Surface and Volume Properties
Accessible surface: 514.689	Positive charged surface: 381.713	Negative charged surface: 132.976	Volume: 246.25
Hydrophobic surface: 410.82	Hydrophilic surface: 103.869

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.