MMsINC Database Search


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MMsINC code: MMs00031087

Type: Neutral
Formula: C₂₃H₃₅NO₃

SMILES:

O(CCC)c1cc(c2c(CC(CC2)C(C(=O)N2CCC(O)CC2)C)c1C)C

InChI:

InChI=1/C23H35NO3/c1-5-12-27-22-13-15(2)20-7-6-18(14-21(20)17(22)4)16(3)23(26)24-10-8-19(25)9-11-24/h13,16,18-19,25H,5-12,14H2,1-4H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4661 kcal/mol

Physical Properties
Molecular Weight: 373.537 g/mol	logS: -4.53609	SlogP: 3.81648	Reactive groups: 0

Topological Properties
Globularity: 0.0483747	Sterimol/B1: 2.81122	Sterimol/B2: 3.75032	Sterimol/B3: 3.84026
Sterimol/B4: 7.98123	Sterimol/L: 18.0517

Surface and Volume Properties
Accessible surface: 677.905	Positive charged surface: 500.533	Negative charged surface: 177.372	Volume: 393.125
Hydrophobic surface: 566.741	Hydrophilic surface: 111.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.