MMsINC Database Search


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MMsINC code: MMs01920581

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(C(C)C)c1ccc(cc1)C(C(C)C)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H27NO3/c1-15(2)19(17-9-11-18(12-10-17)27-16(3)4)13-14-24-22(25)20-7-5-6-8-21(20)23(24)26/h5-12,15-16,19H,13-14H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3824 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -6.21633	SlogP: 4.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0765451	Sterimol/B1: 2.86472	Sterimol/B2: 3.70797	Sterimol/B3: 4.08107
Sterimol/B4: 9.22928	Sterimol/L: 18.2302

Surface and Volume Properties
Accessible surface: 658.493	Positive charged surface: 418.209	Negative charged surface: 240.284	Volume: 372.875
Hydrophobic surface: 503.417	Hydrophilic surface: 155.076

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