MMsINC Database Search


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MMsINC code: MMs03090686

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O1C(CC2(C3CCCc4c3c(oc4)CC2C)C1=O)c1ccoc1

InChI:

InChI=1/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-,14+,16+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4906 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.91758	SlogP: 4.25474	Reactive groups: 0

Topological Properties
Globularity: 0.112107	Sterimol/B1: 2.55623	Sterimol/B2: 3.00429	Sterimol/B3: 4.61511
Sterimol/B4: 7.72677	Sterimol/L: 15.1365

Surface and Volume Properties
Accessible surface: 500.696	Positive charged surface: 297.632	Negative charged surface: 203.064	Volume: 292
Hydrophobic surface: 424.138	Hydrophilic surface: 76.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.