MMsINC Database Search


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MMsINC code: MMs02863502

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)C(OC(=O)C)CC=C

InChI:

InChI=1/C14H18O4/c1-5-6-12(18-10(2)15)11-7-8-13(16-3)14(9-11)17-4/h5,7-9,12H,1,6H2,2-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4244 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.56633	SlogP: 2.9796	Reactive groups: 0

Topological Properties
Globularity: 0.151132	Sterimol/B1: 2.18865	Sterimol/B2: 2.62187	Sterimol/B3: 5.95969
Sterimol/B4: 6.90236	Sterimol/L: 13.8154

Surface and Volume Properties
Accessible surface: 506.015	Positive charged surface: 368.365	Negative charged surface: 137.651	Volume: 252.75
Hydrophobic surface: 425.306	Hydrophilic surface: 80.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.