MMsINC Database Search


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MMsINC code: MMs02816879

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

OC=1CC(CC(=O)C=1CC1C(=O)CCCC1=O)(C)C

InChI:

InChI=1/C15H20O4/c1-15(2)7-13(18)10(14(19)8-15)6-9-11(16)4-3-5-12(9)17/h9,18H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7214 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.67182	SlogP: 2.516	Reactive groups: 1

Topological Properties
Globularity: 0.115906	Sterimol/B1: 2.24813	Sterimol/B2: 3.58559	Sterimol/B3: 4.90486
Sterimol/B4: 5.14265	Sterimol/L: 13.0919

Surface and Volume Properties
Accessible surface: 452.223	Positive charged surface: 283.539	Negative charged surface: 168.685	Volume: 251.5
Hydrophobic surface: 306.2	Hydrophilic surface: 146.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.