MMsINC Database Search


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MMsINC code: MMs01458679

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1cc(oc1C)C

InChI:

InChI=1/C18H16O5/c1-10-4-5-14-13(8-17(19)23-16(14)6-10)9-21-18(20)15-7-11(2)22-12(15)3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0237 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -5.65601	SlogP: 3.36426	Reactive groups: 0

Topological Properties
Globularity: 0.0081812	Sterimol/B1: 2.50779	Sterimol/B2: 2.51205	Sterimol/B3: 4.22188
Sterimol/B4: 6.23303	Sterimol/L: 17.5335

Surface and Volume Properties
Accessible surface: 569.743	Positive charged surface: 307.757	Negative charged surface: 261.986	Volume: 292.5
Hydrophobic surface: 459.227	Hydrophilic surface: 110.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.