MMsINC Database Search


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MMsINC code: MMs03521830

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(C)c1c(C)c(c2[nH]c3c(c2c1O)cc(cc3)CC=C(C)C)CC(O)C

InChI:

InChI=1/C22H27NO3/c1-12(2)6-7-15-8-9-18-17(11-15)19-20(23-18)16(10-13(3)24)14(4)22(26-5)21(19)25/h6,8-9,11,13,23-25H,7,10H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.924 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.66247	SlogP: 4.77566	Reactive groups: 0

Topological Properties
Globularity: 0.0458142	Sterimol/B1: 3.56361	Sterimol/B2: 3.7886	Sterimol/B3: 5.29408
Sterimol/B4: 6.57805	Sterimol/L: 17.3054

Surface and Volume Properties
Accessible surface: 639.943	Positive charged surface: 429.781	Negative charged surface: 199.306	Volume: 363.5
Hydrophobic surface: 523.2	Hydrophilic surface: 116.743

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

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.