MMsINC Database Search


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MMsINC code: MMs00704436

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C18H22O4/c1-5-6-7-14-10-17(20)22-18-11(2)16(9-8-15(14)18)21-13(4)12(3)19/h8-10,13H,5-7H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7824 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -5.52383	SlogP: 3.84392	Reactive groups: 0

Topological Properties
Globularity: 0.0616428	Sterimol/B1: 2.31376	Sterimol/B2: 2.64311	Sterimol/B3: 4.26528
Sterimol/B4: 9.01739	Sterimol/L: 15.3668

Surface and Volume Properties
Accessible surface: 569.558	Positive charged surface: 364.321	Negative charged surface: 205.237	Volume: 304.375
Hydrophobic surface: 429.19	Hydrophilic surface: 140.368

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.