MMsINC Database Search


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MMsINC code: MMs02278120

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(C)c1c(cccc1OC)C(=O)Cc1cccc(OC)c1OC

InChI:

InChI=1/C18H20O5/c1-20-15-9-5-7-12(17(15)22-3)11-14(19)13-8-6-10-16(21-2)18(13)23-4/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.529 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -3.72068	SlogP: 3.14637	Reactive groups: 0

Topological Properties
Globularity: 0.118918	Sterimol/B1: 3.72978	Sterimol/B2: 3.76614	Sterimol/B3: 5.453
Sterimol/B4: 5.47827	Sterimol/L: 16.5696

Surface and Volume Properties
Accessible surface: 566.918	Positive charged surface: 444.219	Negative charged surface: 122.699	Volume: 310
Hydrophobic surface: 534.592	Hydrophilic surface: 32.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.