MMsINC Database Search


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MMsINC code: MMs00964901

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(cc1)CC)C1CCCC1

InChI:

InChI=1/C23H27NO3/c1-3-15-8-10-16(11-9-15)17-12-19-21(20(25)13-17)14(2)22(24-19)23(26)27-18-6-4-5-7-18/h8-11,17-18,24H,3-7,12-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5828 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -4.69583	SlogP: 4.89756	Reactive groups: 0

Topological Properties
Globularity: 0.037597	Sterimol/B1: 2.22012	Sterimol/B2: 3.54516	Sterimol/B3: 3.90318
Sterimol/B4: 8.64271	Sterimol/L: 19.8156

Surface and Volume Properties
Accessible surface: 676.915	Positive charged surface: 460.87	Negative charged surface: 216.046	Volume: 370.875
Hydrophobic surface: 558.75	Hydrophilic surface: 118.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.