MMsINC Database Search


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MMsINC code: MMs02200767

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(CCC(C)C)c1cc2c(-c3c(cc(OCCC(C)C)cc3)C2=NO)cc1

InChI:

InChI=1/C23H29NO3/c1-15(2)9-11-26-17-5-7-19-20-8-6-18(27-12-10-16(3)4)14-22(20)23(24-25)21(19)13-17/h5-8,13-16,25H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.291 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -7.27339	SlogP: 5.7434	Reactive groups: 0

Topological Properties
Globularity: 0.0130861	Sterimol/B1: 2.90561	Sterimol/B2: 3.70989	Sterimol/B3: 3.80856
Sterimol/B4: 6.96353	Sterimol/L: 23.3414

Surface and Volume Properties
Accessible surface: 700.96	Positive charged surface: 467.781	Negative charged surface: 222.926	Volume: 381.375
Hydrophobic surface: 530.612	Hydrophilic surface: 170.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.