MMsINC Database Search


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MMsINC code: MMs00611971

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O1c2cc(OC3CCCCC3=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C18H18O4/c19-15-6-1-2-7-16(15)21-11-8-9-13-12-4-3-5-14(12)18(20)22-17(13)10-11/h8-10,16H,1-7H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1702 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.54933	SlogP: 3.4336	Reactive groups: 0

Topological Properties
Globularity: 0.0414824	Sterimol/B1: 2.50494	Sterimol/B2: 3.46526	Sterimol/B3: 3.50447
Sterimol/B4: 7.16199	Sterimol/L: 16.1005

Surface and Volume Properties
Accessible surface: 524.896	Positive charged surface: 341.139	Negative charged surface: 183.756	Volume: 281.875
Hydrophobic surface: 428.926	Hydrophilic surface: 95.97

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.