MMsINC Database Search


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MMsINC code: MMs02488205

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O(C)c1c(OC)c2c(cc1OC)cc1c(C(=O)CC(C1)(C)C)c2O

InChI:

InChI=1/C19H22O5/c1-19(2)8-11-6-10-7-13(22-3)17(23-4)18(24-5)15(10)16(21)14(11)12(20)9-19/h6-7,21H,8-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.508 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -4.96831	SlogP: 3.72627	Reactive groups: 0

Topological Properties
Globularity: 0.0680591	Sterimol/B1: 3.15474	Sterimol/B2: 3.81316	Sterimol/B3: 4.43477
Sterimol/B4: 6.61599	Sterimol/L: 15.4676

Surface and Volume Properties
Accessible surface: 556.255	Positive charged surface: 436.632	Negative charged surface: 111.422	Volume: 315.375
Hydrophobic surface: 452.201	Hydrophilic surface: 104.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.