MMsINC Database Search


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MMsINC code: MMs00510527

Type: Neutral
Formula: C₂₃H₂₂O₄

SMILES:

O1C2=C(C(c3c1cccc3)CC(=O)c1ccc(O)cc1)C(=O)CC(C2)(C)C

InChI:

InChI=1/C23H22O4/c1-23(2)12-19(26)22-17(11-18(25)14-7-9-15(24)10-8-14)16-5-3-4-6-20(16)27-21(22)13-23/h3-10,17,24H,11-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.875 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -5.49032	SlogP: 4.7844	Reactive groups: 1

Topological Properties
Globularity: 0.248733	Sterimol/B1: 2.40595	Sterimol/B2: 3.60952	Sterimol/B3: 5.28554
Sterimol/B4: 10.5114	Sterimol/L: 14.2586

Surface and Volume Properties
Accessible surface: 587.504	Positive charged surface: 358.819	Negative charged surface: 228.685	Volume: 347.625
Hydrophobic surface: 472.944	Hydrophilic surface: 114.56

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.