MMsINC Database Search


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MMsINC code: MMs01795732

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2)C(=CC1=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.335 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.29399	SlogP: 5.60022	Reactive groups: 0

Topological Properties
Globularity: 0.0233328	Sterimol/B1: 2.11429	Sterimol/B2: 2.84763	Sterimol/B3: 4.40828
Sterimol/B4: 9.35589	Sterimol/L: 17.9469

Surface and Volume Properties
Accessible surface: 703.47	Positive charged surface: 425.124	Negative charged surface: 272.667	Volume: 396.125
Hydrophobic surface: 568.93	Hydrophilic surface: 134.54

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.