MMsINC Database Search


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MMsINC code: MMs02426683

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(C)c1cc2c(C=CC3C(CCCC23C)(C(OC)=O)C)cc1

InChI:

InChI=1/C19H24O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6-9,12,16H,5,10-11H2,1-4H3/t16-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.59 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.30569	SlogP: 3.9591	Reactive groups: 0

Topological Properties
Globularity: 0.180315	Sterimol/B1: 2.84603	Sterimol/B2: 4.53545	Sterimol/B3: 5.10392
Sterimol/B4: 5.79936	Sterimol/L: 14.1004

Surface and Volume Properties
Accessible surface: 510.607	Positive charged surface: 384.825	Negative charged surface: 125.782	Volume: 297.875
Hydrophobic surface: 452.626	Hydrophilic surface: 57.981

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

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.