MMsINC Database Search


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MMsINC code: MMs02087901

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(CCNC(CC(=O)Nc1cc2c(cc1)cccc2)C(O)=O)C

InChI:

InChI=1/C17H20N2O4/c1-23-9-8-18-15(17(21)22)11-16(20)19-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10,15,18H,8-9,11H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4304 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.25219	SlogP: 1.8576	Reactive groups: 0

Topological Properties
Globularity: 0.0411938	Sterimol/B1: 2.15413	Sterimol/B2: 2.29176	Sterimol/B3: 4.47411
Sterimol/B4: 8.82894	Sterimol/L: 15.0191

Surface and Volume Properties
Accessible surface: 586.811	Positive charged surface: 404.322	Negative charged surface: 172.271	Volume: 303.875
Hydrophobic surface: 453.165	Hydrophilic surface: 133.646

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.