MMsINC Database Search


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MMsINC code: MMs00734576

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

o1cccc1C(NC(=O)C(c1ccccc1)c1ccccc1)CC(O)=O

InChI:

InChI=1/C21H19NO4/c23-19(24)14-17(18-12-7-13-26-18)22-21(25)20(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,17,20H,14H2,(H,22,25)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3941 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.63217	SlogP: 3.8392	Reactive groups: 0

Topological Properties
Globularity: 0.201997	Sterimol/B1: 2.27229	Sterimol/B2: 3.34297	Sterimol/B3: 5.21656
Sterimol/B4: 9.17731	Sterimol/L: 12.9707

Surface and Volume Properties
Accessible surface: 599.211	Positive charged surface: 336.383	Negative charged surface: 262.828	Volume: 335.25
Hydrophobic surface: 498.23	Hydrophilic surface: 100.981

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00734577
CHEMBRIDGE-ZINC02882802