MMsINC Database Search


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MMsINC code: MMs01257850

Type: Neutral
Formula: C₁₅H₁₄ClNO₄

SMILES:

Clc1cc(ccc1)COC(=O)C(NC(=O)c1occc1)C

InChI:

InChI=1/C15H14ClNO4/c1-10(17-14(18)13-6-3-7-20-13)15(19)21-9-11-4-2-5-12(16)8-11/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8235 kcal/mol

Physical Properties
Molecular Weight: 307.733 g/mol	logS: -4.52015	SlogP: 3.0611	Reactive groups: 0

Topological Properties
Globularity: 0.0592384	Sterimol/B1: 2.07604	Sterimol/B2: 3.41786	Sterimol/B3: 4.42621
Sterimol/B4: 5.704	Sterimol/L: 18.2114

Surface and Volume Properties
Accessible surface: 561.522	Positive charged surface: 275.495	Negative charged surface: 286.027	Volume: 275.875
Hydrophobic surface: 451.473	Hydrophilic surface: 110.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.