MMsINC Database Search


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MMsINC code: MMs00000929

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(N)CC(OCC)=O

InChI:

InChI=1/C18H21NO3/c1-2-21-18(20)12-17(19)15-9-6-10-16(11-15)22-13-14-7-4-3-5-8-14/h3-11,17H,2,12-13,19H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0495 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.48538	SlogP: 3.5805	Reactive groups: 1

Topological Properties
Globularity: 0.0507793	Sterimol/B1: 2.4108	Sterimol/B2: 2.71039	Sterimol/B3: 4.31356
Sterimol/B4: 7.40573	Sterimol/L: 18.9347

Surface and Volume Properties
Accessible surface: 598.456	Positive charged surface: 388.596	Negative charged surface: 209.86	Volume: 305
Hydrophobic surface: 481.905	Hydrophilic surface: 116.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.