MMsINC Database Search


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MMsINC code: MMs00148383

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(CC)c1ccc(-n2c3c(cc(O)cc3)c(C(=O)c3ccccc3)c2C)cc1

InChI:

InChI=1/C24H21NO3/c1-3-28-20-12-9-18(10-13-20)25-16(2)23(21-15-19(26)11-14-22(21)25)24(27)17-7-5-4-6-8-17/h4-15,26H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.446 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.79449	SlogP: 5.27422	Reactive groups: 0

Topological Properties
Globularity: 0.0816474	Sterimol/B1: 3.76502	Sterimol/B2: 3.77377	Sterimol/B3: 4.61466
Sterimol/B4: 8.13042	Sterimol/L: 17.6809

Surface and Volume Properties
Accessible surface: 657.151	Positive charged surface: 380.087	Negative charged surface: 273.513	Volume: 368.125
Hydrophobic surface: 544.14	Hydrophilic surface: 113.011

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.