MMsINC Database Search


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MMsINC code: MMs02426706

Type: Neutral
Formula: C₁₉H₂₆O₄

SMILES:

O(C)c1cc2c(cc1)C(O)CC1C(CCCC12C)(C(OC)=O)C

InChI:

InChI=1/C19H26O4/c1-18-8-5-9-19(2,17(21)23-4)16(18)11-15(20)13-7-6-12(22-3)10-14(13)18/h6-7,10,15-16,20H,5,8-9,11H2,1-4H3/t15-,16+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.74 kcal/mol

Physical Properties
Molecular Weight: 318.413 g/mol	logS: -4.11895	SlogP: 3.4649	Reactive groups: 0

Topological Properties
Globularity: 0.135903	Sterimol/B1: 2.41255	Sterimol/B2: 2.66256	Sterimol/B3: 4.98788
Sterimol/B4: 6.71013	Sterimol/L: 15.5537

Surface and Volume Properties
Accessible surface: 529.998	Positive charged surface: 386.581	Negative charged surface: 143.417	Volume: 311.5
Hydrophobic surface: 425.422	Hydrophilic surface: 104.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.