MMsINC Database Search


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MMsINC code: MMs00651958

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(=O)c2cc(C)c(cc2)C)cc1)C

InChI:

InChI=1/C20H21NO4/c1-13-4-5-16(12-14(13)2)18(22)10-11-19(23)21-17-8-6-15(7-9-17)20(24)25-3/h4-9,12H,10-11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7393 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.77963	SlogP: 3.69164	Reactive groups: 0

Topological Properties
Globularity: 0.0106015	Sterimol/B1: 2.38555	Sterimol/B2: 2.60161	Sterimol/B3: 3.1262
Sterimol/B4: 6.5921	Sterimol/L: 20.9187

Surface and Volume Properties
Accessible surface: 638.473	Positive charged surface: 413.217	Negative charged surface: 225.256	Volume: 335.125
Hydrophobic surface: 521.13	Hydrophilic surface: 117.343

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

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.