MMsINC Database Search


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MMsINC code: MMs00760867

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2cc(OC(C(OC(CC)C)=O)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C19H22O5/c1-4-11(2)22-18(20)12(3)23-13-8-9-15-14-6-5-7-16(14)19(21)24-17(15)10-13/h8-12H,4-7H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.039 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.17348	SlogP: 3.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0548395	Sterimol/B1: 2.94543	Sterimol/B2: 3.82364	Sterimol/B3: 5.19272
Sterimol/B4: 5.24861	Sterimol/L: 18.3046

Surface and Volume Properties
Accessible surface: 604.993	Positive charged surface: 389.967	Negative charged surface: 215.026	Volume: 319.75
Hydrophobic surface: 447.189	Hydrophilic surface: 157.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.