MMsINC Database Search


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MMsINC code: MMs02732673

Type: Neutral
Formula: C₂₈H₂₉NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OC)=O)c1C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C28H29NO4/c1-19-26(27(31)32-4)24-18-22(30)12-15-25(24)29(19)16-17-33-23-13-10-21(11-14-23)28(2,3)20-8-6-5-7-9-20/h5-15,18,30H,16-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.279 kcal/mol

Physical Properties
Molecular Weight: 443.543 g/mol	logS: -6.8935	SlogP: 6.11322	Reactive groups: 0

Topological Properties
Globularity: 0.0729971	Sterimol/B1: 2.9639	Sterimol/B2: 3.01976	Sterimol/B3: 5.81394
Sterimol/B4: 8.30002	Sterimol/L: 20.2482

Surface and Volume Properties
Accessible surface: 769.773	Positive charged surface: 478.98	Negative charged surface: 285.506	Volume: 444.375
Hydrophobic surface: 639.925	Hydrophilic surface: 129.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.