MMsINC Database Search


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MMsINC code: MMs02343611

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

OC(=O)C(Cc1ccccc1)(CCc1ccccc1)C(O)=O

InChI:

InChI=1/C18H18O4/c19-16(20)18(17(21)22,13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9157 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.38722	SlogP: 3.01744	Reactive groups: 0

Topological Properties
Globularity: 0.0571521	Sterimol/B1: 2.83445	Sterimol/B2: 4.19346	Sterimol/B3: 4.51528
Sterimol/B4: 4.51594	Sterimol/L: 16.4847

Surface and Volume Properties
Accessible surface: 525.276	Positive charged surface: 289.058	Negative charged surface: 236.219	Volume: 289
Hydrophobic surface: 408.967	Hydrophilic surface: 116.309

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02343612
NCID-ZINC01718236