MMsINC Database Search


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MMsINC code: MMs02341307

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(C(=O)Cc1c2c(c3c(cccc3)c1CC(OCC)=O)cccc2)CC

InChI:

InChI=1/C22H22O4/c1-3-25-21(23)13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)20(19)14-22(24)26-4-2/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.194 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -6.68146	SlogP: 4.20414	Reactive groups: 1

Topological Properties
Globularity: 0.179909	Sterimol/B1: 2.18243	Sterimol/B2: 2.97322	Sterimol/B3: 4.8523
Sterimol/B4: 11.122	Sterimol/L: 12.929

Surface and Volume Properties
Accessible surface: 635.243	Positive charged surface: 391.26	Negative charged surface: 226.207	Volume: 349.125
Hydrophobic surface: 537.506	Hydrophilic surface: 97.737

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

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.