MMsINC Database Search


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MMsINC code: MMs00618657

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O1c2c(ccc(OCC(=O)C)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C16H18O4/c1-4-5-12-8-15(18)20-16-11(3)14(7-6-13(12)16)19-9-10(2)17/h6-8H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.418 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.6814	SlogP: 3.06532	Reactive groups: 1

Topological Properties
Globularity: 0.0317188	Sterimol/B1: 2.15047	Sterimol/B2: 2.43451	Sterimol/B3: 3.1995
Sterimol/B4: 8.42246	Sterimol/L: 15.3589

Surface and Volume Properties
Accessible surface: 526.686	Positive charged surface: 331.817	Negative charged surface: 194.869	Volume: 268.75
Hydrophobic surface: 399.881	Hydrophilic surface: 126.805

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.