MMsINC Database Search


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MMsINC code: MMs00743481

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O1c2cc(OC3CCCCC3=O)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C19H20O4/c20-16-7-3-4-8-17(16)22-12-9-10-14-13-5-1-2-6-15(13)19(21)23-18(14)11-12/h9-11,17H,1-8H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0736 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.06455	SlogP: 3.8237	Reactive groups: 0

Topological Properties
Globularity: 0.0400521	Sterimol/B1: 2.51113	Sterimol/B2: 3.41832	Sterimol/B3: 3.60876
Sterimol/B4: 7.18169	Sterimol/L: 16.5403

Surface and Volume Properties
Accessible surface: 537.239	Positive charged surface: 358.596	Negative charged surface: 178.643	Volume: 294.75
Hydrophobic surface: 444.9	Hydrophilic surface: 92.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.