MMsINC Database Search


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MMsINC code: MMs02466458

Type: Neutral
Formula: C₂₃H₃₂O₄

SMILES:

O(C(=O)C)c1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C(OC)=O)C

InChI:

InChI=1/C23H32O4/c1-14(2)17-12-16-8-9-20-22(4,18(16)13-19(17)27-15(3)24)10-7-11-23(20,5)21(25)26-6/h12-14,20H,7-11H2,1-6H3/t20-,22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.973 kcal/mol

Physical Properties
Molecular Weight: 372.505 g/mol	logS: -6.50391	SlogP: 4.91857	Reactive groups: 0

Topological Properties
Globularity: 0.147137	Sterimol/B1: 2.29317	Sterimol/B2: 3.60015	Sterimol/B3: 5.35314
Sterimol/B4: 7.69855	Sterimol/L: 14.396

Surface and Volume Properties
Accessible surface: 615.573	Positive charged surface: 440.669	Negative charged surface: 174.904	Volume: 376
Hydrophobic surface: 503.219	Hydrophilic surface: 112.354

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.