MMsINC Database Search


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MMsINC code: MMs00423967

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O(CCN1c2c(cccc2)C(O)(CC(=O)C)C1=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H27NO4/c1-15(2)18-10-9-16(3)13-21(18)28-12-11-24-20-8-6-5-7-19(20)23(27,22(24)26)14-17(4)25/h5-10,13,15,27H,11-12,14H2,1-4H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.496 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -5.13102	SlogP: 4.02222	Reactive groups: 1

Topological Properties
Globularity: 0.172189	Sterimol/B1: 2.14802	Sterimol/B2: 2.4087	Sterimol/B3: 5.77006
Sterimol/B4: 9.67409	Sterimol/L: 14.091

Surface and Volume Properties
Accessible surface: 612.335	Positive charged surface: 388.765	Negative charged surface: 223.57	Volume: 382.25
Hydrophobic surface: 515.306	Hydrophilic surface: 97.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.