MMsINC Database Search


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MMsINC code: MMs02866122

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

Oc1ccc(cc1)C(OC(C(OCCc1ccccc1)=O)C)=O

InChI:

InChI=1/C18H18O5/c1-13(23-18(21)15-7-9-16(19)10-8-15)17(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0373 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.96941	SlogP: 2.72337	Reactive groups: 0

Topological Properties
Globularity: 0.0438477	Sterimol/B1: 2.0965	Sterimol/B2: 2.69639	Sterimol/B3: 4.58608
Sterimol/B4: 6.74751	Sterimol/L: 19.3559

Surface and Volume Properties
Accessible surface: 613.652	Positive charged surface: 358.396	Negative charged surface: 255.256	Volume: 302.125
Hydrophobic surface: 473.85	Hydrophilic surface: 139.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.