MMsINC Database Search


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MMsINC code: MMs02660237

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C18H14O3/c1-21-15-8-6-12(7-9-15)18(20)16-10-13-4-2-3-5-14(13)11-17(16)19/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8444 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.024	SlogP: 3.785	Reactive groups: 0

Topological Properties
Globularity: 0.120093	Sterimol/B1: 1.97307	Sterimol/B2: 4.1901	Sterimol/B3: 4.21414
Sterimol/B4: 7.00548	Sterimol/L: 15.3936

Surface and Volume Properties
Accessible surface: 513.852	Positive charged surface: 298.313	Negative charged surface: 205.251	Volume: 268.375
Hydrophobic surface: 430.144	Hydrophilic surface: 83.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.