MMsINC Database Search


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MMsINC code: MMs01815381

Type: Neutral
Formula: C₂₄H₂₉NO₅

SMILES:

O(CC(OCC)=O)c1c2c(c3n(CCCC)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C24H29NO5/c1-5-8-13-25-16(4)22(24(27)29-7-3)19-14-20(30-15-21(26)28-6-2)17-11-9-10-12-18(17)23(19)25/h9-12,14H,5-8,13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.409 kcal/mol

Physical Properties
Molecular Weight: 411.498 g/mol	logS: -6.29896	SlogP: 5.28802	Reactive groups: 1

Topological Properties
Globularity: 0.055928	Sterimol/B1: 2.05221	Sterimol/B2: 5.6116	Sterimol/B3: 5.90552
Sterimol/B4: 9.26518	Sterimol/L: 19.7474

Surface and Volume Properties
Accessible surface: 749.04	Positive charged surface: 486.435	Negative charged surface: 246.651	Volume: 411.25
Hydrophobic surface: 593.231	Hydrophilic surface: 155.809

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