MMsINC Database Search


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MMsINC code: MMs01782995

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)Nc2cc(C)c(cc2)C)C1=O

InChI:

InChI=1/C25H25NO4/c1-13-6-7-18(10-14(13)2)26-24(27)9-8-19-16(4)21-11-20-15(3)17(5)29-22(20)12-23(21)30-25(19)28/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.584 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.73829	SlogP: 5.77788	Reactive groups: 0

Topological Properties
Globularity: 0.0289441	Sterimol/B1: 2.92988	Sterimol/B2: 3.3144	Sterimol/B3: 4.21611
Sterimol/B4: 6.25816	Sterimol/L: 22.3254

Surface and Volume Properties
Accessible surface: 706.487	Positive charged surface: 417.223	Negative charged surface: 283.452	Volume: 392.75
Hydrophobic surface: 600.951	Hydrophilic surface: 105.536

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

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Ions/Tautomers related molecules: no related molecules available.