MMsINC Database Search


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MMsINC code: MMs00002383

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(CC)c1cc(OCC)cc2[nH]c(cc12)C(OC)=O

InChI:

InChI=1/C14H17NO4/c1-4-18-9-6-11-10(13(7-9)19-5-2)8-12(15-11)14(16)17-3/h6-8,15H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.572 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.96461	SlogP: 2.7519	Reactive groups: 0

Topological Properties
Globularity: 0.0158417	Sterimol/B1: 2.10474	Sterimol/B2: 2.3748	Sterimol/B3: 2.37655
Sterimol/B4: 8.84576	Sterimol/L: 16.0314

Surface and Volume Properties
Accessible surface: 529.745	Positive charged surface: 374.978	Negative charged surface: 149.071	Volume: 255.75
Hydrophobic surface: 398.417	Hydrophilic surface: 131.328

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.