MMsINC Database Search


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MMsINC code: MMs00459025

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

OC=1C=C(N(C(=O)C=1CCCC)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-2-3-9-18-20(24)14-19(15-7-5-4-6-8-15)22(21(18)25)16-10-12-17(23)13-11-16/h4-8,10-14,23-24H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7963 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.34965	SlogP: 4.7822	Reactive groups: 0

Topological Properties
Globularity: 0.0967374	Sterimol/B1: 2.4759	Sterimol/B2: 4.9766	Sterimol/B3: 5.52913
Sterimol/B4: 5.74421	Sterimol/L: 16.0527

Surface and Volume Properties
Accessible surface: 593.855	Positive charged surface: 385.227	Negative charged surface: 208.628	Volume: 330.125
Hydrophobic surface: 456.065	Hydrophilic surface: 137.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.