MMsINC Database Search


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MMsINC code: MMs02553653

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C17H14ClNO3/c1-22-17(21)13-3-2-4-15(11-13)19-16(20)10-7-12-5-8-14(18)9-6-12/h2-11H,1H3,(H,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3186 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.97671	SlogP: 3.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0136156	Sterimol/B1: 2.19476	Sterimol/B2: 2.49002	Sterimol/B3: 2.995
Sterimol/B4: 7.46147	Sterimol/L: 19.5861

Surface and Volume Properties
Accessible surface: 571.419	Positive charged surface: 300.037	Negative charged surface: 271.382	Volume: 291.25
Hydrophobic surface: 485.102	Hydrophilic surface: 86.317

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