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MMsINC code: MMs03363341

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

OC(=O)C1C2CC(C=C2)C1C(=O)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C20H21NO3/c22-19(17-15-6-7-16(12-15)18(17)20(23)24)21-10-8-14(9-11-21)13-4-2-1-3-5-13/h1-8,15-18H,9-12H2,(H,23,24)/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9752 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -2.31167	SlogP: 2.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0894896	Sterimol/B1: 3.21241	Sterimol/B2: 4.44282	Sterimol/B3: 4.73836
Sterimol/B4: 4.99575	Sterimol/L: 16.1132

Surface and Volume Properties
Accessible surface: 557.394	Positive charged surface: 365.721	Negative charged surface: 191.673	Volume: 315.25
Hydrophobic surface: 428.45	Hydrophilic surface: 128.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03363342
PUBCHEM-ZINC05731391