MMsINC Database Search


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MMsINC code: MMs01966023

Type: Neutral
Formula: C₂₇H₂₇NO₃

SMILES:

O1c2c(cc(CNc3cc(cc(c3)C)C)c(O)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C27H27NO3/c1-16-10-17(2)12-22(11-16)28-15-21-14-23-18(3)24(13-20-8-6-5-7-9-20)27(30)31-26(23)19(4)25(21)29/h5-12,14,28-29H,13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.151 kcal/mol

Physical Properties
Molecular Weight: 413.517 g/mol	logS: -7.25108	SlogP: 6.13113	Reactive groups: 0

Topological Properties
Globularity: 0.106415	Sterimol/B1: 2.23314	Sterimol/B2: 5.53771	Sterimol/B3: 6.39329
Sterimol/B4: 6.68308	Sterimol/L: 18.6971

Surface and Volume Properties
Accessible surface: 724.55	Positive charged surface: 447.081	Negative charged surface: 277.469	Volume: 415.875
Hydrophobic surface: 631.914	Hydrophilic surface: 92.636

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