MMsINC Database Search


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MMsINC code: MMs02237965

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

OC(=O)c1c(cc2c([nH]c3c2cccc3)c1C)C(=O)c1ccccc1

InChI:

InChI=1/C21H15NO3/c1-12-18(21(24)25)16(20(23)13-7-3-2-4-8-13)11-15-14-9-5-6-10-17(14)22-19(12)15/h2-11,22H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9408 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -5.72414	SlogP: 4.55872	Reactive groups: 0

Topological Properties
Globularity: 0.0970371	Sterimol/B1: 2.11009	Sterimol/B2: 4.00585	Sterimol/B3: 4.71377
Sterimol/B4: 8.14034	Sterimol/L: 15.9424

Surface and Volume Properties
Accessible surface: 557.414	Positive charged surface: 286.728	Negative charged surface: 260.464	Volume: 312.125
Hydrophobic surface: 445.297	Hydrophilic surface: 112.117

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02237966
NCID-ZINC01580339