MMsINC Database Search


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MMsINC code: MMs02874708

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

OC(=O)C(=O)Cc1ccccc1-c1ccc(cc1)CCC

InChI:

InChI=1/C18H18O3/c1-2-5-13-8-10-14(11-9-13)16-7-4-3-6-15(16)12-17(19)18(20)21/h3-4,6-11H,2,5,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5781 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.67784	SlogP: 3.50224	Reactive groups: 0

Topological Properties
Globularity: 0.0920278	Sterimol/B1: 3.31096	Sterimol/B2: 3.81959	Sterimol/B3: 4.53548
Sterimol/B4: 5.97109	Sterimol/L: 15.1625

Surface and Volume Properties
Accessible surface: 525.073	Positive charged surface: 317.563	Negative charged surface: 206.127	Volume: 284.125
Hydrophobic surface: 383.062	Hydrophilic surface: 142.011

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

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Ions/Tautomers related molecules

MMs02874709
PUBCHEM-ZINC02135228