MMsINC Database Search


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MMsINC code: MMs02704483

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

Oc1c2c(ccc1C(OC(C(=O)c1cc(C)c(cc1)C)C)=O)cccc2

InChI:

InChI=1/C22H20O4/c1-13-8-9-17(12-14(13)2)20(23)15(3)26-22(25)19-11-10-16-6-4-5-7-18(16)21(19)24/h4-12,15,24H,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.704 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.65684	SlogP: 4.59044	Reactive groups: 0

Topological Properties
Globularity: 0.0368516	Sterimol/B1: 2.57004	Sterimol/B2: 3.21938	Sterimol/B3: 5.20466
Sterimol/B4: 5.35393	Sterimol/L: 19.6209

Surface and Volume Properties
Accessible surface: 626.776	Positive charged surface: 346.123	Negative charged surface: 269.599	Volume: 341.125
Hydrophobic surface: 515.308	Hydrophilic surface: 111.468

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