MMsINC Database Search


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MMsINC code: MMs03162374

Type: Neutral
Formula: C₂₂H₃₂O₄

SMILES:

OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)C1CCCC1)(C)C

InChI:

InChI=1/C22H32O4/c1-21(2)9-14(23)19(15(24)10-21)18(13-7-5-6-8-13)20-16(25)11-22(3,4)12-17(20)26/h13,18-19,25H,5-12H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0081 kcal/mol

Physical Properties
Molecular Weight: 360.494 g/mol	logS: -5.17632	SlogP: 4.5684	Reactive groups: 1

Topological Properties
Globularity: 0.159699	Sterimol/B1: 2.76388	Sterimol/B2: 4.00219	Sterimol/B3: 4.2422
Sterimol/B4: 8.09354	Sterimol/L: 14.2501

Surface and Volume Properties
Accessible surface: 574.851	Positive charged surface: 393.823	Negative charged surface: 181.028	Volume: 361.625
Hydrophobic surface: 410.721	Hydrophilic surface: 164.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.