MMsINC Database Search


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MMsINC code: MMs02160654

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(OCC#Cc1cc(cnc1)C(OCC)=O)=O

InChI:

InChI=1/C18H14ClNO4/c1-2-23-18(22)15-10-13(11-20-12-15)4-3-9-24-17(21)14-5-7-16(19)8-6-14/h5-8,10-12H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8091 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -4.64784	SlogP: 3.12021	Reactive groups: 0

Topological Properties
Globularity: 0.00372106	Sterimol/B1: 2.37568	Sterimol/B2: 2.37676	Sterimol/B3: 3.99454
Sterimol/B4: 4.71844	Sterimol/L: 22.3221

Surface and Volume Properties
Accessible surface: 637.218	Positive charged surface: 361.769	Negative charged surface: 275.449	Volume: 315.5
Hydrophobic surface: 490.98	Hydrophilic surface: 146.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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.