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MMsINC code: MMs01278481

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7654 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.73914	SlogP: 4.0661	Reactive groups: 0

Topological Properties
Globularity: 0.035218	Sterimol/B1: 2.81956	Sterimol/B2: 4.31997	Sterimol/B3: 6.03632
Sterimol/B4: 6.03638	Sterimol/L: 18.3808

Surface and Volume Properties
Accessible surface: 630.817	Positive charged surface: 377.179	Negative charged surface: 232.674	Volume: 335.125
Hydrophobic surface: 523.595	Hydrophilic surface: 107.222

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

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Ions/Tautomers related molecules: no related molecules available.