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MMsINC code: MMs03965474

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)CCCC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C15H21NO3/c1-12(10-11-13-6-3-2-4-7-13)16-14(17)8-5-9-15(18)19/h2-4,6-7,12H,5,8-11H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6324 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.08291	SlogP: 2.37877	Reactive groups: 0

Topological Properties
Globularity: 0.0527474	Sterimol/B1: 2.21192	Sterimol/B2: 2.55138	Sterimol/B3: 4.20092
Sterimol/B4: 7.22998	Sterimol/L: 18.1114

Surface and Volume Properties
Accessible surface: 553.693	Positive charged surface: 357	Negative charged surface: 196.694	Volume: 270.75
Hydrophobic surface: 398.291	Hydrophilic surface: 155.402

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

MMs03965475
VITASM-ZINC04784092