MMsINC Database Search


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MMsINC code: MMs00716840

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)CCCC

InChI:

InChI=1/C14H18O4/c1-3-4-5-14(16)18-10-13(15)11-6-8-12(17-2)9-7-11/h6-9H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9375 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.38791	SlogP: 2.6113	Reactive groups: 1

Topological Properties
Globularity: 0.0111577	Sterimol/B1: 2.37555	Sterimol/B2: 2.37578	Sterimol/B3: 2.57845
Sterimol/B4: 5.40571	Sterimol/L: 19.0392

Surface and Volume Properties
Accessible surface: 522.715	Positive charged surface: 362.827	Negative charged surface: 159.888	Volume: 249.25
Hydrophobic surface: 413.552	Hydrophilic surface: 109.163

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.