MMsINC Database Search


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MMsINC code: MMs01256050

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(OCC(=O)c1cc(n(CC=C)c1C)C)=O

InChI:

InChI=1/C25H25NO4/c1-4-13-26-18(2)14-23(19(26)3)24(27)17-30-25(28)21-11-8-12-22(15-21)29-16-20-9-6-5-7-10-20/h4-12,14-15H,1,13,16-17H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.741 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -5.14438	SlogP: 5.44244	Reactive groups: 0

Topological Properties
Globularity: 0.0196725	Sterimol/B1: 2.28433	Sterimol/B2: 3.28538	Sterimol/B3: 4.07621
Sterimol/B4: 8.22028	Sterimol/L: 23.7166

Surface and Volume Properties
Accessible surface: 744.488	Positive charged surface: 427.998	Negative charged surface: 316.49	Volume: 410
Hydrophobic surface: 608.157	Hydrophilic surface: 136.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.