MMsINC Database Search


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MMsINC code: MMs03039641

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCc1ccccc1)c1ccc(cc1)C(N)C(OCC)=O

InChI:

InChI=1/C18H21NO3/c1-2-21-18(20)17(19)15-8-10-16(11-9-15)22-13-12-14-6-4-3-5-7-14/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)=85.9703 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.66493	SlogP: 2.96647	Reactive groups: 0

Topological Properties
Globularity: 0.083095	Sterimol/B1: 2.30756	Sterimol/B2: 3.98271	Sterimol/B3: 4.4619
Sterimol/B4: 7.28169	Sterimol/L: 17.6452

Surface and Volume Properties
Accessible surface: 598.079	Positive charged surface: 382.299	Negative charged surface: 215.78	Volume: 305
Hydrophobic surface: 486.713	Hydrophilic surface: 111.366

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.