MMsINC Database Search


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MMsINC code: MMs02773645

Type: Neutral
Formula: C₂₅H₂₄O₅

SMILES:

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

InChI:

InChI=1/C25H24O5/c1-15(26)29-17-10-8-16(9-11-17)20(27)12-19-18-6-4-5-7-22(18)30-23-14-25(2,3)13-21(28)24(19)23/h4-11,19H,12-14H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.827 kcal/mol

Physical Properties
Molecular Weight: 404.462 g/mol	logS: -6.20579	SlogP: 5.0041	Reactive groups: 1

Topological Properties
Globularity: 0.138736	Sterimol/B1: 3.93134	Sterimol/B2: 5.0212	Sterimol/B3: 5.49376
Sterimol/B4: 7.90375	Sterimol/L: 16.2789

Surface and Volume Properties
Accessible surface: 654.408	Positive charged surface: 393.335	Negative charged surface: 261.073	Volume: 381.75
Hydrophobic surface: 550.158	Hydrophilic surface: 104.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.