MMsINC Database Search


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MMsINC code: MMs00485453

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(Cc1ccccc1)C(C(N)C(OCc1ccccc1)=O)C

InChI:

InChI=1/C18H21NO3/c1-14(21-12-15-8-4-2-5-9-15)17(19)18(20)22-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13,19H2,1H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.617 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.69572	SlogP: 3.1952	Reactive groups: 0

Topological Properties
Globularity: 0.10588	Sterimol/B1: 2.27196	Sterimol/B2: 2.30859	Sterimol/B3: 5.12491
Sterimol/B4: 8.61258	Sterimol/L: 16.2357

Surface and Volume Properties
Accessible surface: 582.577	Positive charged surface: 344.787	Negative charged surface: 237.79	Volume: 306
Hydrophobic surface: 477.634	Hydrophilic surface: 104.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.