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MMsINC code: MMs02420435

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C)c1cc2c(cc1OC)CCCC(N1CCCCC1)C2=O

InChI:

InChI=1/C18H25NO3/c1-21-16-11-13-7-6-8-15(19-9-4-3-5-10-19)18(20)14(13)12-17(16)22-2/h11-12,15H,3-10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.173 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -3.34345	SlogP: 3.07727	Reactive groups: 0

Topological Properties
Globularity: 0.0563669	Sterimol/B1: 2.5867	Sterimol/B2: 4.36948	Sterimol/B3: 4.47266
Sterimol/B4: 7.05004	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 554.047	Positive charged surface: 444.955	Negative charged surface: 109.092	Volume: 305.5
Hydrophobic surface: 511.112	Hydrophilic surface: 42.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02420436
NCID-ZINC04963786