MMsINC Database Search


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MMsINC code: MMs01505231

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)\C=C\c2oc(cc2)C)cc1

InChI:

InChI=1/C15H14ClNO2/c1-10-9-12(16)4-7-14(10)17-15(18)8-6-13-5-3-11(2)19-13/h3-9H,1-2H3,(H,17,18)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8859 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.82041	SlogP: 4.20174	Reactive groups: 0

Topological Properties
Globularity: 0.0136562	Sterimol/B1: 2.55164	Sterimol/B2: 2.88089	Sterimol/B3: 2.98083
Sterimol/B4: 5.72888	Sterimol/L: 17.532

Surface and Volume Properties
Accessible surface: 530.172	Positive charged surface: 263.917	Negative charged surface: 266.255	Volume: 258.375
Hydrophobic surface: 488.295	Hydrophilic surface: 41.877

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