MMsINC Database Search


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MMsINC code: MMs00508609

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OC)=O)c1C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H27NO4/c1-14(2)18-8-6-15(3)12-21(18)28-11-10-24-16(4)22(23(26)27-5)19-13-17(25)7-9-20(19)24/h6-9,12-14,25H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2818 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -5.41151	SlogP: 5.21914	Reactive groups: 0

Topological Properties
Globularity: 0.178274	Sterimol/B1: 2.23872	Sterimol/B2: 3.40312	Sterimol/B3: 7.78653
Sterimol/B4: 8.25576	Sterimol/L: 16.5266

Surface and Volume Properties
Accessible surface: 702.813	Positive charged surface: 457.272	Negative charged surface: 240.338	Volume: 385
Hydrophobic surface: 568.966	Hydrophilic surface: 133.847

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.