MMsINC Database Search


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MMsINC code: MMs01470501

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)CC)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C20H21NO4/c1-4-15-8-10-16(11-9-15)20(24)25-14(3)19(23)21-18-7-5-6-17(12-18)13(2)22/h5-12,14H,4H2,1-3H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7084 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.39166	SlogP: 3.63557	Reactive groups: 0

Topological Properties
Globularity: 0.0319486	Sterimol/B1: 2.4276	Sterimol/B2: 4.55463	Sterimol/B3: 4.69971
Sterimol/B4: 6.50775	Sterimol/L: 18.6009

Surface and Volume Properties
Accessible surface: 639.346	Positive charged surface: 374.78	Negative charged surface: 264.567	Volume: 333.25
Hydrophobic surface: 486.782	Hydrophilic surface: 152.564

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.