MMsINC Database Search


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MMsINC code: MMs02676963

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)NCCc1ccc(O)cc1

InChI:

InChI=1/C18H21NO3/c1-22-17-9-4-14(5-10-17)6-11-18(21)19-13-12-15-2-7-16(20)8-3-15/h2-5,7-10,20H,6,11-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9401 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -2.9922	SlogP: 2.69224	Reactive groups: 0

Topological Properties
Globularity: 0.0243241	Sterimol/B1: 2.64115	Sterimol/B2: 2.85348	Sterimol/B3: 4.07604
Sterimol/B4: 4.89534	Sterimol/L: 21.5039

Surface and Volume Properties
Accessible surface: 608.396	Positive charged surface: 410.98	Negative charged surface: 197.416	Volume: 304.25
Hydrophobic surface: 496.364	Hydrophilic surface: 112.032

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.