MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02216577

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C1CCC(CC1)C(C)(C)C

InChI:

InChI=1/C18H24O4/c1-18(2,3)12-8-10-13(11-9-12)22-17(21)15-7-5-4-6-14(15)16(19)20/h4-7,12-13H,8-11H2,1-3H3,(H,19,20)/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2908 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -5.26803	SlogP: 4.1465	Reactive groups: 0

Topological Properties
Globularity: 0.0657127	Sterimol/B1: 2.29196	Sterimol/B2: 4.57743	Sterimol/B3: 4.77107
Sterimol/B4: 5.0036	Sterimol/L: 16.4927

Surface and Volume Properties
Accessible surface: 552.245	Positive charged surface: 359.132	Negative charged surface: 193.113	Volume: 303.5
Hydrophobic surface: 398.201	Hydrophilic surface: 154.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02216578
NCID-ZINC00402414