MMsINC Database Search


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MMsINC code: MMs02885847

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(C(=O)c1ccccc1)CC(COC(=O)C=C)(C)C

InChI:

InChI=1/C15H18O4/c1-4-13(16)18-10-15(2,3)11-19-14(17)12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2469 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.27632	SlogP: 2.5988	Reactive groups: 0

Topological Properties
Globularity: 0.0329274	Sterimol/B1: 2.37514	Sterimol/B2: 3.26678	Sterimol/B3: 4.87409
Sterimol/B4: 4.89595	Sterimol/L: 18.2019

Surface and Volume Properties
Accessible surface: 530	Positive charged surface: 298.759	Negative charged surface: 231.241	Volume: 267
Hydrophobic surface: 384.258	Hydrophilic surface: 145.742

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.