MMsINC Database Search


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MMsINC code: MMs02887564

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCCOC)=O)cc1

InChI:

InChI=1/C14H17NO4/c1-9-13(14(17)19-7-6-18-3)11-8-10(16)4-5-12(11)15(9)2/h4-5,8,16H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4766 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.0446	SlogP: 2.35472	Reactive groups: 0

Topological Properties
Globularity: 0.103939	Sterimol/B1: 2.2926	Sterimol/B2: 3.46507	Sterimol/B3: 4.58849
Sterimol/B4: 8.49632	Sterimol/L: 14.1818

Surface and Volume Properties
Accessible surface: 523.853	Positive charged surface: 371.117	Negative charged surface: 147.201	Volume: 253.625
Hydrophobic surface: 428.572	Hydrophilic surface: 95.281

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