MMsINC Database Search


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MMsINC code: MMs02197848

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(OC)=O)C1CCCCC1

InChI:

InChI=1/C14H17NO4/c1-18-13(16)11-8-5-9-12(15-11)14(17)19-10-6-3-2-4-7-10/h5,8-10H,2-4,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5457 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.66718	SlogP: 2.3577	Reactive groups: 0

Topological Properties
Globularity: 0.0578369	Sterimol/B1: 2.34822	Sterimol/B2: 3.27232	Sterimol/B3: 3.71378
Sterimol/B4: 8.48849	Sterimol/L: 14.447

Surface and Volume Properties
Accessible surface: 520.865	Positive charged surface: 367.31	Negative charged surface: 153.555	Volume: 253.25
Hydrophobic surface: 418.865	Hydrophilic surface: 102

Pharmacophoric Properties
Hydrogen bond donors: 0	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.