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MMsINC code: MMs00500601

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

OC1=C(C(=O)C)C(N(C1=O)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(22)17(15)21)14-10-6-3-7-11-14/h2,4-5,8-9,14,16,21H,3,6-7,10-11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5526 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.5732	SlogP: 3.3992	Reactive groups: 1

Topological Properties
Globularity: 0.171278	Sterimol/B1: 2.88494	Sterimol/B2: 3.68655	Sterimol/B3: 3.98912
Sterimol/B4: 8.33941	Sterimol/L: 13.785

Surface and Volume Properties
Accessible surface: 521.037	Positive charged surface: 349.051	Negative charged surface: 171.986	Volume: 295.375
Hydrophobic surface: 432.443	Hydrophilic surface: 88.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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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