MMsINC Database Search


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MMsINC code: MMs01813814

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C18H16O5/c1-21-11-7-8-14(16(9-11)22-2)15(19)10-17-12-5-3-4-6-13(12)18(20)23-17/h3-9,17H,10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0928 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -3.97094	SlogP: 3.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0511559	Sterimol/B1: 1.9777	Sterimol/B2: 3.67505	Sterimol/B3: 4.0171
Sterimol/B4: 8.57584	Sterimol/L: 16.1947

Surface and Volume Properties
Accessible surface: 559.295	Positive charged surface: 372.611	Negative charged surface: 186.684	Volume: 290.625
Hydrophobic surface: 455.812	Hydrophilic surface: 103.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.