MMsINC Database Search


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MMsINC code: MMs00816996

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₃

SMILES:

Clc1cc(N2C(=O)C(N3CCOCC3)CC2=O)ccc1C

InChI:

InChI=1/C15H17ClN2O3/c1-10-2-3-11(8-12(10)16)18-14(19)9-13(15(18)20)17-4-6-21-7-5-17/h2-3,8,13H,4-7,9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4169 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -2.98318	SlogP: 1.61252	Reactive groups: 0

Topological Properties
Globularity: 0.130219	Sterimol/B1: 3.20203	Sterimol/B2: 3.67345	Sterimol/B3: 4.88666
Sterimol/B4: 5.19891	Sterimol/L: 14.6857

Surface and Volume Properties
Accessible surface: 511.676	Positive charged surface: 311.796	Negative charged surface: 199.881	Volume: 277
Hydrophobic surface: 431.776	Hydrophilic surface: 79.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.